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1,3-二氢-1,3-二氧代-2H-异吲哚-2-丙酰氯 | 17137-11-0

中文名称
1,3-二氢-1,3-二氧代-2H-异吲哚-2-丙酰氯
中文别名
——
英文名称
3-phthalimidopropionyl chloride
英文别名
3-(phthalimido)propanoyl chloride;3-(1,3-dioxoisoindolin-2-yl)propanoyl chloride;1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propionyl chloride;3-(1,3-dioxoisoindol-2-yl)propanoyl chloride
1,3-二氢-1,3-二氧代-2H-异吲哚-2-丙酰氯化学式
CAS
17137-11-0
化学式
C11H8ClNO3
mdl
MFCD00023095
分子量
237.642
InChiKey
ZEQHPUCQCWTFRP-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    107-108 °C
  • 沸点:
    369.3±25.0 °C(Predicted)
  • 密度:
    1.438±0.06 g/cm3(Predicted)
  • 溶解度:
    可溶于氯仿(轻微)、DMSO(轻微、超声处理)

计算性质

  • 辛醇/水分配系数(LogP):
    2
  • 重原子数:
    16
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.18
  • 拓扑面积:
    54.4
  • 氢给体数:
    0
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2925190090

SDS

SDS:12cc6fd7bc6341671d12d09207d77e21
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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-
Yl)Propanoyl Chloride
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances



SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
Skin sensitisation (Category 1), H317
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
R43
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
H317 May cause an allergic skin reaction.
Precautionary statement(s)
P280 Wear protective gloves.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 237,64 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-Yl)Propanoyl Chloride
Acute Tox. 3; Skin Sens. 1; <= 100 %
H301, H317
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-Yl)Propanoyl Chloride
T, R43R25 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
No data available
Hazardous decomposition products
In the event of fire: see section 5

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available

SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-Yl)Propanoyl
Chloride)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-Yl)Propanoyl
Chloride)
IATA: Toxic solid, organic, n.o.s. (3-(1,3-Dioxo-1,3-Dihydro-2H-Isoindol-2-Yl)Propanoyl Chloride)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H301 Toxic if swallowed.
H317 May cause an allergic skin reaction.
Skin Sens. Skin sensitisation
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic if swallowed.
R43 May cause sensitisation by skin contact.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    • 1
    • 2
    • 3
    • 4
    • 5

反应信息

  • 作为反应物:
    描述:
    1,3-二氢-1,3-二氧代-2H-异吲哚-2-丙酰氯吡啶硫酸 作用下, 以 乙醇 为溶剂, 反应 6.25h, 生成 2-[2-[5-(2,4,6-Triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione;perchlorate
    参考文献:
    名称:
    Carbonic anhydrase activators. Part 14. Syntheses of mono and bis pyridinium salt derivatives of 2-amino-5-(2-aminoethyl)- and 2-amino-5-(3-aminopropyl)-1,3,4-thiadiazole and their interaction with isozyme II
    摘要:
    Reaction of 2-amino-5-(2-aminoethyl)- and 2-amino-5-(3-aminopropyl)-1,3,4-thiadiazole with 2,4,6-trisubstituted pyrylium salts in molar ratios of 1:1 and 1:2 afforded three series of derivatives which were investigated for their abilities to activate the enzyme carbonic anhydrase (CA). Only compounds possessing free aminoalkyl moieties behaved as strong CA II activators, presumably via a mechanism involving the shuttling of protons between the enzyme active site and the environment.
    DOI:
    10.1016/0223-5234(96)89555-9
  • 作为产物:
    参考文献:
    名称:
    Synthesis and QSAR of Quinazoline Sulfonamides As Highly Potent Human Histamine H4 Receptor Inverse Agonists
    摘要:
    Hit optimization of the class of quinazoline containing histamine H-4 receptor (H4R) ligands resulted in a sulfonamide substituted analogue with high affinity for the H4R. This moiety leads to improved physicochemical properties and is believed to probe a distinct H4R binding pocket that was previously identified using pharmacophore modeling. By introducing a variety of sulfonamide substituents, the H4R affinity was optimized. The interaction of the new ligands, in combination with a set of previously published quinazoline compounds, was described by a QSAR equation. Pharmacological studies revealed that the sulfonamide analogues have excellent H4R affinity and behave as inverse agonists at the human H4R. In vivo evaluation of the potent 2-(6-chloro-2-(4-methylpiperazin-1-yl)quinazoline-4-amino)-N-phenylethanesulfonamide (54) (pK(i) = 8.31 +/- 0.10) revealed it to have anti-inflammatory activity in an animal model of acute inflammation.
    DOI:
    10.1021/jm901379s
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文献信息

  • New, efficient and chemoselective method of thioacylation, starting from carboxylic acids
    作者:Leszek Doszczak、Janusz Rachon
    DOI:10.1039/b005911k
    日期:——
    S-Acylation of dithiophosphoric acids yields mixed anhydrides 3; they readily isomerize to O-thioacyl 4 and S-thioacyl monothiophosphates 5, which treated with the excess of dithiophosphoric acid 2 can be easily converted into thioacyl dithiophosphates 6, excellent thioacylating reagents.
    二硫代磷酸的S-酰基化反应生成混合酸酐3;它们容易异构化为O-硫代酰基4和S-硫代酰基单硫代磷酸酯5,这些化合物与过量的二硫代磷酸2反应后可以轻松转化为硫代酰基二硫代磷酸酯6,这是一种出色的硫代酰化试剂。
  • Novel bisphosphonates with antiresorptive effect in bone mineralization and osteoclastogenesis
    作者:Salvatore Savino、Annamaria Toscano、Rosa Purgatorio、Emanuela Profilo、Antonio Laghezza、Paolo Tortorella、Mariacristina Angelelli、Saverio Cellamare、Rosa Scala、Domenico Tricarico、Carlo Marya Thomas Marobbio、Filippo Perna、Paola Vitale、Mariangela Agamennone、Vincenzo Dimiccoli、Anna Tolomeo、Antonio Scilimati
    DOI:10.1016/j.ejmech.2018.08.044
    日期:2018.10
    ethane-1,1-diyl]bis(phosphonic acid) (10) was effective in reducing PC3 and RAW 264.7 cell number in crystal-violet and cell-dehydrogenase activity assays at 100 μM concentration. 10 reduced differentiated osteoclasts number similarly with zoledronic acid in osteoclastogenesis assay. At nanomolar concentrations, 10 was more effective than zoledronic acid in inducing mineralization in MC3T3 and murine
    双膦酸盐,例如唑来膦酸,阿仑膦酸和利塞膦酸是临床上用于预防骨密度损失和骨质疏松症的一类药物。合成了新的PCP双膦酸酯,用于靶向人甲羟戊酸途径的关键酶人法呢基焦磷酸合酶(h FPPS)和人香叶基Geranylgeranyl焦磷酸合酶(h GGPPS),并且能够在多种细胞系(PC3,MG63, MC3T3,RAW 264.7,J774A.1,骨髓细胞及其与PC3的共配基涉及骨骼的体内稳态,骨骼形成和死亡。在16种化合物中,[1-羟基-2-(嘧啶-2-基氨基)乙烷-1,1-二基]双(膦酸)(10)在100μM浓度的结晶紫和细胞脱氢酶活性测定中可有效减少PC3和RAW 264.7细胞数量。在破骨细胞生成测定中,与唑来膦酸相似地减少了10个分化的破骨细胞数量。在纳摩尔浓度下,10在诱导MC3T3和鼠骨髓细胞中的矿化作用上比唑来膦酸更有效。此外,10显着抑制h FPPS的活性,IC 50为0.31μM
  • ω-Phthalimidoalkyl Aryl Ureas as Potent and Selective Inhibitors of Cholesterol Esterase
    作者:Florian M. Dato、Miriam Sheikh、Rocky Z. Uhl、Alexandra W. Schüller、Michaela Steinkrüger、Peter Koch、Jörg-Martin Neudörfl、Michael Gütschow、Bernd Goldfuss、Markus Pietsch
    DOI:10.1002/cmdc.201800388
    日期:2018.9.6
    with an attached 3,5‐bis(trifluoromethyl)phenyl group and the aromatic character of the ω‐phthalimide residue were most important for inhibitory activity. In addition, an alkyl chain composed of three or four methylene groups, connecting the urea and phthalimide moieties, was found to be an optimal spacer for inhibitors. The so‐optimized compounds 2 [1‐(3,5‐bis(trifluoromethyl)phenyl)‐3‐(3‐(1,3‐di
    胆固醇酯酶(CEase)是一种丝氨酸水解酶,被认为与动脉粥样硬化有关,因此与冠心病有关,被认为是抑制剂发展的目标。在一个小的ω-邻苯二甲酰亚胺基烷基芳基尿素文库的结构-活性关系研究中,我们用新的荧光测定法研究了重组人和鼠类CEase。带有3,5-双(三氟甲基)苯基的尿素基序和ω-邻苯二甲酰亚胺残基的芳香特性对于抑制活性最重要。另外,发现由三个或四个连接尿素和邻苯二甲酰亚胺部分的亚甲基组成的烷基链是抑制剂的最佳间隔基。如此优化的化合物2 [1-(3,5-双(三氟甲基)苯基)-3-(3-(1,3-二氧代异吲哚啉-2-基)丙基)脲]和21[1-(3,5-双(三氟甲基)苯基)-3-(4-(1,3- dioxoisoindolin -2-基)丁基)脲]显示解离常数(ķ我的1-19μ)米上的两种CEase并显示出竞争性抑制作用(对人类酶而言为2种,对鼠类酶而言为21种)或非竞争性抑制方式。ω-邻苯二甲
  • Syntheses of Phosphonic Esters of Alendronate, Pamidronate and Neridronate
    作者:Erwann Guénin、Maelle Monteil、Nadia Bouchemal、Thierry Prangé、Marc Lecouvey
    DOI:10.1002/ejoc.200601067
    日期:2007.7
    Several synthetic pathways for obtaining phosphonic esters of the amino bisphosphonic acids (NBPs) pamidronate, alendronate and neridronate were investigated. The general guideline was to react N-protected amino acids activated as phthalimide esters or as acyl chlorides. Succinimide esters were found less reactive and quickly abandoned. gamma-Lactam formation arises when starting from Boc- or Cbz-protected
    研究了获得氨基双膦酸 (NBPs) pamidronate、alendronate 和 neridronate 膦酸酯的几种合成途径。一般指导原则是将 N 保护的氨基酸作为邻苯二甲酰亚胺酯或酰氯活化。发现琥珀酰亚胺酯的反应性较低并很快被废弃。当从 Boc 或 Cbz 保护的氨基酸开始时,会形成 γ-内酰胺。邻苯二甲酰亚胺 N-保护基团允许以高产率获得这三种 NBP 的烷基或芳基单酯、二酯(对称或非对称)和三酯。((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)。
  • COMPOUNDS, COMPOSITIONS, AND METHODS FOR INCREASING CFTR ACTIVITY
    申请人:PROTEOSTASIS TEHRAPEUTICS, INC.
    公开号:US20170001993A1
    公开(公告)日:2017-01-05
    The invention encompasses compounds such as compounds having the Formula (I) or (II), compositions thereof, and methods of modulating CFTR activity. The invention also encompasses methods of treating a condition associated with CFTR activity or condition associated with a dysfunction of proteostasis comprising administering to a subject an effective amount of a disclosed compound.
    这项发明涵盖了诸如具有化学式(I)或(II)的化合物、这些化合物的组合物以及调节CFTR活性的方法。该发明还涵盖了治疗与CFTR活性相关的疾病或与蛋白质稳态功能障碍相关的疾病的方法,包括向受试者施用所披露化合物的有效量。
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(1Z,3Z)-1,3-双[[((4S)-4,5-二氢-4-苯基-2-恶唑基]亚甲基]-2,3-二氢-5,6-二甲基-1H-异吲哚 鲁拉西酮杂质33 鲁拉西酮杂质07 马吲哚 颜料黄110 顺式-六氢异吲哚盐酸盐 顺式-2-[(1,3-二氢-1,3-二氧代-2H-异吲哚-2-基)甲基]-N-乙基-1-苯基环丙烷甲酰胺 顺-N-(4-氯丁烯基)邻苯二甲酰亚胺 降莰烷-2,3-二甲酰亚胺 降冰片烯-2,3-二羧基亚胺基对硝基苄基碳酸酯 降冰片烯-2,3-二羧基亚胺基叔丁基碳酸酯 阿胍诺定 阿普斯特降解杂质 阿普斯特杂质29 阿普斯特杂质27 阿普斯特杂质26 阿普斯特杂质 阿普斯特 防焦剂MTP 铝酞菁 铁(II)2,9,16,23-四氨基酞菁 酞酰亚胺-15N钾盐 酞菁锡 酞菁二氯化硅 酞菁 单氯化镓(III) 盐 酞美普林 邻苯二甲酸亚胺 邻苯二甲酰基氨氯地平 邻苯二甲酰亚胺,N-((吗啉)甲基) 邻苯二甲酰亚胺阴离子 邻苯二甲酰亚胺钾盐 邻苯二甲酰亚胺钠盐 邻苯二甲酰亚胺观盐 邻苯二亚胺甲基磷酸二乙酯 那伏莫德 过氧化氢,2,5-二氢-5-苯基-3H-咪唑并[2,1-a]异吲哚-5-基 达格吡酮 诺非卡尼 螺[环丙烷-1,1'-异二氢吲哚]-3'-酮 螺[异吲哚啉-1,4'-哌啶]-3-酮盐酸盐 葡聚糖凝胶G-25 苹果酸钠 苯酚,4-溴-3-[(1-甲基肼基)甲基]-,1-苯磺酸酯 苯胺,4-乙基-N-羟基-N-亚硝基- 苯基甲基2-脱氧-2-(1,3-二氢-1,3-二氧代-2H-异吲哚-2-基)-3-O-(苯基甲基)-4,6-O-[(R)-苯基亚甲基]-BETA-D-吡喃葡萄糖苷 苯二酰亚氨乙醛二乙基乙缩醛 苯二甲酰亚氨基乙醛 苯二(甲)酰亚氨基甲基磷酸酯 膦酸,[[2-(1,3-二氢-1,3-二羰基-2H-异吲哚-2-基)苯基]甲基]-,二乙基酯 胺菊酯