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1-甲基-1H-吲唑-4-羧醛 | 1053655-56-3

中文名称
1-甲基-1H-吲唑-4-羧醛
中文别名
1-甲基-1H-吲唑-4-甲醛
英文名称
1-methyl-1H-indazole-4-carbaldehyde
英文别名
1-methylindazole-4-carbaldehyde
1-甲基-1H-吲唑-4-羧醛化学式
CAS
1053655-56-3
化学式
C9H8N2O
mdl
MFCD10699167
分子量
160.175
InChiKey
SONWSIAHVBTXPB-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

计算性质

  • 辛醇/水分配系数(LogP):
    1
  • 重原子数:
    12
  • 可旋转键数:
    1
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.111
  • 拓扑面积:
    34.9
  • 氢给体数:
    0
  • 氢受体数:
    2

安全信息

  • WGK Germany:
    3
  • 海关编码:
    2933990090
  • 危险性防范说明:
    P280,P305+P351+P338
  • 危险性描述:
    H302

SDS

SDS:d15b5d87df09b586a24eea3631925f61
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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-Methyl-1H-indazole-4-carboxaldehyde
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.
CAS-No. : 1053655-56-3
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 4), H302
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
Xn Harmful R22
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards - none

SECTION 3: Composition/information on ingredients
Substances
Formula : C9H8N2O
Molecular Weight : 160,18 g/mol
CAS-No. : 1053655-56-3
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-Methyl-1H-indazole-4-carboxaldehyde
CAS-No. 1053655-56-3 Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-Methyl-1H-indazole-4-carboxaldehyde
CAS-No. 1053655-56-3 Xn, R22 <= 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. 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

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
Carbon oxides, nitrogen oxides (NOx)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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. 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.

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.
Specific end use(s)
A part 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
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
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
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.

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) Evapouration 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
Strong oxidizing agents
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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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: - 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

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
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
Further information
Copyright 2013 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

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    1-甲基-1H-吲唑-4-羧醛 在 sodium tetrahydroborate 、 氯化亚砜potassium carbonate 作用下, 以 四氢呋喃二氯甲烷乙腈 为溶剂, 反应 7.0h, 生成 5-methoxy-2-((1-methyl-1H-indazol-4-yl)methoxy)benzaldehyde
    参考文献:
    名称:
    [EN] SUBSTITUTED BENZALDEHYDE COMPOUNDS AND METHODS FOR THEIR USE IN INCREASING TISSUE OXYGENATION
    [FR] COMPOSÉS BENZALDÉHYDE SUBSTITUÉS ET PROCÉDÉS D'UTILISATION DE CEUX-CI DANS L'AUGMENTATION DE L'OXYGÉNATION DES TISSUS
    摘要:
    提供了替代苯甲醛及其衍生物,其作为血红蛋白的变构调节剂,以及其制备的方法和中间体,包括这些调节剂的药物组合物,以及在治疗由血红蛋白介导的疾病和需要增加组织氧合的疾病中使用它们的方法。
    公开号:
    WO2013102142A1
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文献信息

  • SUBSTITUTED HETEROARYL ALDEHYDE COMPOUNDS AND METHODS FOR THEIR USE IN INCREASING TISSUE OXYGENATION
    申请人:Global Blood Therapeutics, Inc.
    公开号:US20150344483A1
    公开(公告)日:2015-12-03
    Provided are substituted heteroaryl aldehydes and derivatives thereof that act as allosteric modulators of hemoglobin, methods and intermediates for their preparation, pharmaceutical compositions comprising the modulators, and methods for their use in treating disorders mediate by hemoglobin and disorders that would benefit from increased tissue oxygenation.
    提供了替代杂环芳醛及其衍生物,其作为血红蛋白的变构调节剂,以及其制备的方法和中间体,包括这些调节剂的药物组合物,以及在治疗由血红蛋白介导的疾病和需要增加组织氧合的疾病中使用它们的方法。
  • [EN] SUBSTITUTED HETEROARYL ALDEHYDE COMPOUNDS AND METHODS FOR THEIR USE IN INCREASING TISSUE OXYGENATION<br/>[FR] COMPOSÉS D'ALDÉHYDES HÉTÉROARYLES SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION DANS L'ACCROISSEMENT DE L'OXYGÉNATION TISSULAIRE
    申请人:GLOBAL BLOOD THERAPEUTICS INC
    公开号:WO2013102145A1
    公开(公告)日:2013-07-04
    Provided are substituted heteroaryl aldehydes and derivatives thereof that act as allosteric modulators of hemoglobin, methods and intermediates for their preparation, pharmaceutical compositions comprising the modulators, and methods for their use in treating disorders mediate by hemoglobin and disorders that would benefit from increased tissue oxygenation.
    提供了替代杂环芳醛及其衍生物,其作为血红蛋白的变构调节剂,以及其制备的方法和中间体,包括这些调节剂的药物组合物,以及在治疗由血红蛋白介导的疾病和需要增加组织氧合的疾病中使用它们的方法。
  • ACETAMIDO-PHENYLBENZAMIDE DERIVATIVES AND METHODS OF USING THE SAME
    申请人:Athenex, Inc.
    公开号:US20220106301A1
    公开(公告)日:2022-04-07
    The present disclosure relates to compounds of Formula (I): and to their prodrugs, pharmaceutically acceptable salts, pharmaceutical compositions, methods of use, and methods for their preparation. The compounds disclosed herein are useful for the treatment of disorders in which expression of P-glycoprotein and/or cytochrome P450 (e.g., CYP3A4) is modulated (e.g., cancers which have developed multi-drug resistance).
    本公开涉及到Formula (I)的化合物,以及它们的前药、药用可接受盐、药物组合物、使用方法和制备方法。本文披露的化合物对于治疗P-糖蛋白和/或细胞色素P450(例如CYP3A4)表达被调节的疾病(例如已发展出多药耐药性的癌症)是有用的。
  • [EN] HETEROAROMATIC COMPOUNDS AS VANIN INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROAROMATIQUES UTILISÉS EN TANT QU'INHIBITEURS DE VANINE
    申请人:BOEHRINGER INGELHEIM INT
    公开号:WO2020114949A1
    公开(公告)日:2020-06-11
    The present invention encompasses compounds of the formula I, which are suitable for the treatment of diseases related to Vanin, and processes for making these compounds, pharmaceutical preparations containing these compounds, and their methods of use.
    本发明涵盖了式I的化合物,适用于治疗与Vanin相关的疾病,以及制备这些化合物的方法、含有这些化合物的药物制剂,以及它们的使用方法。
  • ORNITHINE DERIVATIVE
    申请人:Zenkoh Tatsuya
    公开号:US20100216803A1
    公开(公告)日:2010-08-26
    Provided is a compound which is useful as a therapeutic agent for chronic renal insufficiency and a therapeutic agent for diabetic nephropathy. The present inventors have made extensive studies on an ornithine derivative having an antagonistic action against an EP4 receptor, and as a result, they have found that by introducing cycloalkanediyl at a C terminal of the ornithine part of the compound of the present invention, the physicochemical properties such as solubility, and the like can be improved, thereby giving further preferred properties as a pharmaceutical. Therefore, they have completed the present invention. The compound of the present invention exhibits a good antagonistic action against an EP4 receptor, and thus, it is useful as a therapeutic agent for chronic renal insufficiency and diabetic nephropathy.
    提供了一种化合物,可用作慢性肾功能不全的治疗剂和糖尿病肾病的治疗剂。本发明人对具有对EP4受体拮抗作用的鸟氨酸衍生物进行了广泛的研究,结果发现通过在本发明化合物的鸟氨酸部分的C末端引入环烷二基,可以改善其溶解性等物理化学性质,从而赋予更优选的药物特性。因此,他们完成了本发明。本发明化合物表现出良好的对EP4受体的拮抗作用,因此,可用作慢性肾功能不全和糖尿病肾病的治疗剂。
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