苯磺酰基氨基乙酸 | 5398-96-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯磺酰基氨基乙酸
• 英文名称: N-phenylsulfonylglycine
• 英文别名: 2-(phenylsulfonamido)acetic acid；2-benzenesulphonamido acetic acid；2-(benzenesulfonamido)acetic acid
• CAS: 5398-96-9
• 化学式: C₈H₉NO₄S
• mdl: MFCD00233404
• 分子量: 215.23
• InChiKey: WTSZSAHZIMPSDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  91.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : [(Phenylsulfonyl)Amino]Acetic Acid
: OTV000052
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.

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Serious eye damage (Category 1), H318
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
Xi Irritant R41
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)
Causes serious eye damage.
Precautionary statement(s)
Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
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.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 215,23 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
[(Phenylsulfonyl)Amino]Acetic Acid
Eye Dam. 1; H318 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
[(Phenylsulfonyl)Amino]Acetic Acid
Xi, R41 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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

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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

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. 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
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.

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SECTION 7: Handling and storage
Precautions for safe handling
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 Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
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 N100 (US) or type P3 (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
Do not let product enter drains.

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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

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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
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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

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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.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  苯磺酰基氨基乙酸 在 氯化亚砜 作用下， 以 xylene 为溶剂， 反应 3.0h， 生成 2-benzenesulphonamidomethylbenzimidazole
  参考文献：
  名称：

  Abdel-Ghaffar; Mpango; Ismail, Bollettino Chimico Farmaceutico, 2002, vol. 141, # 5, p. 389 - 393

  摘要：

  DOI：
• 作为产物：
  描述：

  N-Phenylsulfonylglycine tert-butyl ester 在 三氟乙酸 作用下， 反应 0.5h， 生成 苯磺酰基氨基乙酸
  参考文献：
  名称：

  The use of cellulose (chromatography paper) as a cheap, versatile and non-covalent support for organic molecules during multi-step synthesis

  摘要：

  纤维素色谱纸提供了一种新颖的非共价支持，用于多维阵列的合成和原位纯化。

  DOI：

  10.1039/b208083d

文献信息

• 7-oxabicycloheptane substituted amide-sulfonamide prostaglandin analogs
  申请人：E. R. Squibb & Sons, Inc.

  公开号：US04632931A1

  公开（公告）日：1986-12-30

  7-Oxabicycloheptane substituted amide-sulfonamide prostaglandin analogs are provided having the structural formula ##STR1## wherein m is 0 to 4; A is --CH.dbd.CH-- or --CH.sub.2 --CH.sub.2 --; n is 1 to 5; Q is --CH.dbd.CH--, --CH.sub.2 --, ##STR2## or a single bond; R is CO.sub.2 H, CO.sub.2 alkyl, CO.sub.2 alkali metal, CO.sub.2 polyhydroxyamine salt, --CH.sub.2 OH, ##STR3## wherein R.sup.4 and R.sup.5 are the same or different and are H, lower alkyl, hydroxy, lower alkoxy or aryl, at least one of R.sup.4 and R.sup.5 being other than hydroxy and lower alkoxy; p is 1 to 4; R.sup.1 is H or lower alkyl; q is 1 to 12; R.sup.2 is H or lower alkyl; and R.sup.3 is lower alkyl, aryl, arylalkyl, cycloalkyl or cycloalkylalkyl. The compounds are cardiovascular agents useful, for example, in the treatment of thrombotic disease.

  提供了具有结构式##STR1##的7-氧代双环庚烷取代酰胺-磺胺基前列腺素类似物，其中m为0至4；A为--CH.dbd.CH--或--CH.sub.2 --CH.sub.2 --；n为1至5；Q为--CH.dbd.CH--，--CH.sub.2 --，##STR2##或单键；R为CO.sub.2 H，CO.sub.2烷基，CO.sub.2碱金属，CO.sub.2多羟胺盐，--CH.sub.2 OH，##STR3##其中R.sup.4和R.sup.5相同或不同，为H，低烷基，羟基，低烷氧基或芳基，R.sup.4和R.sup.5中至少有一个不是羟基和低烷氧基；p为1至4；R.sup.1为H或低烷基；q为1至12；R.sup.2为H或低烷基；R.sup.3为低烷基，芳基，芳基烷基，环烷基或环烷基烷基。这些化合物是心血管药物，例如，在治疗血栓性疾病中有用。
• Synthesis and Antioxidant Activity of a Variety of Sulfonamidomethane Linked 1,3,4-Oxadiazoles and Thiadiazoles
  作者：Mukkara Swapna、Chokkappagari Premakumari、Sanapalli Nagi Reddy、Adivireddy Padmaja、Venkatapuram Padmavathi

  DOI：10.1248/cpb.c12-00997

  日期：——

  A variety of sulfonamidomethane linked 1,3,4-oxadiazoles and 1,3,4-thiadiazoles were prepared and tested for antioxidant activity. The methyl substituted arylsulfonylaminomethyl-1,3,4-oxadiazole 9b showed excellent antioxidant activity.

  多种磺胺甲烷连接的1,3,4-噁二唑和1,3,4-噻二唑被制备并测试了其抗氧化活性。甲基取代的芳基磺酰氨基甲基-1,3,4-噁二唑9b显示出优异的抗氧化活性。
• [EN] GLYCINE DERIVATIVES AND THEIR USE AS MUSCARINIC RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE GLYCINE ET LEUR UTILISATION EN TANT QU'ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES
  申请人：CHIESI FARMA SPA

  公开号：WO2012069275A1

  公开（公告）日：2012-05-31

  The present invention relates to alkaloid aminoester derivatives acting as muscarinic receptor antagonists, processes for their preparation, compositions comprising them and therapeutic uses thereof.

  本发明涉及作为肌碱受体拮抗剂的生物碱氨酯衍生物，其制备方法，包含它们的组合物以及它们的治疗用途。
• Design, synthesis and in vitro evaluation studies of sulfonyl-amino-acetamides as small molecule BACE-1 inhibitors
  作者：Priti Jain、Pankaj K. Wadhwa、Sinduri Gunapati、Hemant R. Jadhav

  DOI：10.1016/j.bmc.2016.04.023

  日期：2016.6

  The identification of a series of sulfonyl-amino-acetamides as BACE-1 (β-secretase) inhibitors for the treatment of Alzheimer’s disease is reported. The derivatives were designed based on the docking simulation study, synthesized and assessed for BACE-1 inhibition in vitro. The designed ligands revealed desired binding interactions with the catalytic aspartate dyad and occupance of S1 and S2′ active

  据报道，已鉴定出一系列磺酰基-氨基-乙酰胺类药物作为用于治疗阿尔茨海默氏病的BACE-1（β-分泌酶）抑制剂。基于对接模拟研究设计衍生物，合成并评估其对BACE-1的体外抑制作用。设计的配体揭示了与催化天冬氨酸二聚体的理想结合相互作用以及对S1和S2'活性位点区域的占据。这些计算机模拟结果与体外活性密切相关。在合成的33种化合物中，有12种化合物在10μM浓度下显示出明显的抑制作用。活性最高的化合物2.17S对BACE-1的IC 50为7.90μM，这与计算机对接研究的结果相吻合。
• HETEROCYCLIC COMPOUNDS
  申请人：Ishichi Yuji

  公开号：US20120088748A1

  公开（公告）日：2012-04-12

  Provided is a compound having a monoamine reuptake inhibitory activity, which is represented by the formula (I) wherein ring A is an optionally substituted 6-membered aromatic ring, ring B is the substituents on ring A are optionally bonded to form, together with ring A, an optionally substituted 9- or 10-membered aromatic fused ring, and other symbols are as defined in the specification, or a salt thereof.

  提供的是一种具有单胺再摄取抑制活性的化合物，其化学式表示为（I），其中环A是一个可选择取代的6元芳香环，环B是环A上的取代基可选择地与环A一起形成一个可选择取代的9或10元芳香融合环，其他符号如规范中定义的那样，或其盐。