4-氯-5-碘-1H-吡咯并[2,3-b]吡啶 | 1015610-31-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 中文名称: 4-氯-5-碘-1H-吡咯并[2,3-b]吡啶
• 中文别名: 4-氯-5-碘-1H-吡咯并[2,3-B]吡啶；4-氯-5-碘-1H-吡咯并2,3-B吡啶
• 英文名称: 4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridine
• CAS: 1015610-31-7
• 化学式: C₇H₄ClIN₂
• 分子量: 278.48
• InChiKey: HHPQMGPENICAAD-UHFFFAOYSA-N

物化性质

• 密度：
  2.156

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R22
• WGK Germany：
  3
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：2-8°C，密封保存，干燥环境且避光。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Chloro-5-Iodo-1H-Pyrrolo[2,3-B]Pyridine
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

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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
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 : 278,48 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-Chloro-5-Iodo-1H-Pyrrolo[2,3-B]Pyridine
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4-Chloro-5-Iodo-1H-Pyrrolo[2,3-B]Pyridine
Xn, R22 <= 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
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

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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. 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 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 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
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.

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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
For this product a chemical safety assessment was not carried out

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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 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.

反应信息

• 作为反应物：
  描述：

  4-氯-5-碘-1H-吡咯并[2,3-b]吡啶 在 吡啶 、 盐酸 、 copper(l) iodide 、 tin(II) chloride dihdyrate 、 硝酸 、 sodium hydride 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 28.0h， 生成 N-(4-chloro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methoxyacetamide
  参考文献：
  名称：

  [EN] PYRROLOPYRIDINES AS KINASE INHIBITORS
  [FR] PYRROLOPYRIDINES EN TANT QU'INHIBITEURS DE KINASE

  摘要：

  公式（I）的化合物对于CHKl和/或CHK2的抑制是有用的。本文揭示了使用公式（I）的化合物及其立体异构体和药学上可接受的盐，以进行哺乳动物细胞中的体外、体内和原位诊断、预防或治疗这些疾病，或相关的病理条件的方法。

  公开号：

  WO2009140320A1
• 作为产物：
  描述：

  4-氯-1-[三(甲基乙基)硅酯]-1H-吡咯并[2,3-B]吡啶 在 正丁基锂 、 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 4-氯-5-碘-1H-吡咯并[2,3-b]吡啶
  参考文献：
  名称：

  新的高度取代的1 H-吡咯并[2,3- b ]-和3 H-咪唑并[4,5- b ]-吡啶类化合物作为黏着斑激酶抑制剂的基于片段的发现

  摘要：

  粘着斑激酶（FAK）被认为是肿瘤学的诱人靶标，据报道小分子抑制剂正在临床测试中。在表面等离振子共振（SPR）介导的片段筛选活动中，我们发现了结合到FAK铰链区的双环骨架，如1 H-吡唑并[3,4- d ]嘧啶。通过基于知识的加速片段增长方法，添加了必不可少的药效基团。建立高度取代的前所未有的1 H-吡咯[2,3- b]吡啶衍生化提供具有亚微摩尔细胞FAK抑制潜能的化合物。双环模板上取代基的组合以及核心结构本身的性质对化合物FAK的选择性有重要影响。结构分析表明，适当取代的吡咯并[2,3- b ]吡啶可诱导罕见的螺旋DFG环构象。所发现的独立引入三个不同取代基的合成途径为7-氮杂吲哚核的广泛应用铺平了道路。

  DOI：

  10.1021/jm3016014

文献信息

• 화합물, 이를 포함하는 유기발광소자 및 상기 유기발광소자를 포함하는 표시장치
  申请人：CHEIL INDUSTRIES INC. 제일모직주식회사(119980034532) Corp. No ▼ 170111-0000076BRN ▼504-81-00025

  公开号：KR20150024669A

  公开（公告）日：2015-03-09

  화합물, 이를 포함하는 유기발광소자 및 상기 유기발광소자를 포함하는 표시장치에 관한 것으로, 하기 화학식 1로 표시되는 화합물을 제공한다. [화학식 1]

  这是关于含有该化合物的有机发光器件和包括该有机发光器件的显示装置的内容，提供如下所示的化合物，化学式为1。 [化学式1]
• [EN] 1H-PYRROLO[2,3-B] PYRIDINE DERIVATIVES AND THEIR USE AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE 1H-PYRROLO[2,3-B]PYRIDINE ET LEUR UTILISATION COMME INHIBITEURS DE KINASES
  申请人：VERNALIS R & D LTD

  公开号：WO2013114113A1

  公开（公告）日：2013-08-08

  The inventions relates to compounds of (I) and therapeutic uses thereof : (I) The terms Z, Y, and R1 are as defined in the claims.

  本发明涉及式(I)化合物的化合物及其治疗用途：(I) 其中Z、Y和R1的定义如权利要求中所述。
• 一种吡咯并吡啶结构的化合物、制备方法和医药用途
  申请人：中国药科大学

  公开号：CN113200983B

  公开（公告）日：2023-01-03

  本发明公开了一种吡咯并吡啶结构的化合物、制备方法和医药用途。本发明提供的吡咯并吡啶结构的化合物对JAK家族蛋白具有明显的抑制活性，为有效的JAK抑制剂，因此具备开发成抑制JAK进而治疗疾病的药物的前景。
• 1H-PYRROLO[2,3-B] PYRIDINE DERIVATIVES AND THEIR USE AS KINASE INHIBITORS
  申请人：Vernalis (R&D) Limited

  公开号：US20150011533A1

  公开（公告）日：2015-01-08

  The inventions relates to compounds of (I) and therapeutic uses thereof: (I) The terms Z, Y, and R 1 are as defined in the claims.

  这项发明涉及化合物(I)及其治疗用途：(I) 术语Z、Y和R1的定义如索赔中所述。
• [EN] CERTAIN SUBSTITUTED PYRIMIDINES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS FOR THEIR USE<br/>[FR] CERTAINES PYRIMIDINES SUBSTITUÉES, LEURS COMPOSITIONS PHARMACEUTIQUES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：BIOGEN IDEC INC

  公开号：WO2010117425A1

  公开（公告）日：2010-10-14

  Provided are certain Hsp90 inhibitors, i.e., compounds of Formula I and pharmaceutically acceptable salts thereof, pharmaceutical compositions thereof, and methods for their use and preparation.

  提供了某些Hsp90抑制剂，即Formula I的化合物及其药用盐、药物组合物以及它们的使用和制备方法。