4-氯-2-碘-1H-吡咯[2,3-B]吡啶 | 940948-29-8

• 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-2-碘-1H-吡咯[2,3-B]吡啶
• 中文别名: 4-氯-2-碘-1H-吡咯并[2,3-b]吡啶
• 英文名称: 4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
• CAS: 940948-29-8
• 化学式: C₇H₄ClIN₂
• 分子量: 278.48
• InChiKey: PNYLOXIZBXVOPD-UHFFFAOYSA-N

物化性质

• 密度：
  2.156±0.06 g/cm3(Predicted)

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

• 海关编码：
  2933990090
• 储存条件：
  储存条件：2-8°C，避光保存，需使用惰性气体保护。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Chloro-2-Iodo-7-Azaindole
: CVT00093
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
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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)
Harmful if swallowed.
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 : 278,48 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-Chloro-2-Iodo-7-Azaindole
Acute Tox. 4; Eye Dam. 1; <= 100 %
H302, H318
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4-Chloro-2-Iodo-7-Azaindole
Xn, R22R41 <= 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 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
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
R22 Harmful if swallowed.
R41 Risk of serious damage to eyes.
Further information
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-2-碘-1H-吡咯[2,3-B]吡啶 在 sodium hydride 、 三乙胺 、 间氯过氧苯甲酸 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Discovery of N -substituted 7-azaindoles as PIM1 kinase inhibitors – Part I

  摘要：

  Novel N-substituted azaindoles have been discovered as PIM1 inhibitors. X-ray structures have played a significant role in orienting the chemistry effort in the initial phase of hit confirmation. Disclosure of an unconventional binding mode for 1 and 2, as demonstrated by X-ray crystallography, is presented and was an important factor in selecting and advancing a lead series. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.08.069
• 作为产物：
  描述：

  4-氯-7-氮杂吲哚 在 bromo-catecholborane 、 四丁基硫酸氢铵 、 sodium hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 乙腈 为溶剂， 反应 7.83h， 生成 4-氯-2-碘-1H-吡咯[2,3-B]吡啶
  参考文献：
  名称：

  [EN] AZAINDOLE DERIVATIVES, THEIR PREPARATION AND THEIR THERAPEUTIC APPLICATION
  [FR] DÉRIVÉS D'AZAINDOLE, LEUR PRÉPARATION ET LEUR APPLICATION THÉRAPEUTIQUE

  摘要：

  该披露通常涉及抑制Pim激酶的化合物。本文提供了N-取代的氮杂吲哚，或其药用盐，这些化合物可作为Pim激酶的选择性抑制剂。该披露还涉及包含这些化合物的药物组合物，其制备方法以及使用这些化合物的方法。

  公开号：

  WO2011075613A1

文献信息

• COMPOUNDS FOR USING IN IMAGING AND PARTICULARLY FOR THE DIAGNOSIS OF NEURODEGENERATIVE DISEASES
  申请人：CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE

  公开号：US20190211011A1

  公开（公告）日：2019-07-11

  The invention relates to compounds of formula (II) for using in imaging and particularly for the diagnosis of neurodegenerative diseases

  该发明涉及公式（II）的化合物，用于影像学，特别是用于诊断神经退行性疾病。
• HETEROCYCLIC COMPOUND AS PROTEIN KINASE INHIBITOR
  申请人：Kim Tae-Seong

  公开号：US20110183983A1

  公开（公告）日：2011-07-28

  Provided are novel heterocyclic compounds useful as anti-cancer drugs by suppressing protein kinase activities of growth factor receptors such as c-Met, pharmaceutical compositions containing the same, and methods for using the compound.

  提供了一种新型杂环化合物，通过抑制c-Met等生长因子受体的蛋白激酶活性，可用作抗癌药物，还包括含有这种化合物的药物组合物，以及使用该化合物的方法。
• Pyrrolopyridine kinase inhibiting compounds
  申请人：Dong Han-Qing

  公开号：US20070129364A1

  公开（公告）日：2007-06-07

  Compounds represented by Formula (I): or stereoisomers or pharmaceutically acceptable salts thereof, are inhibitors of least one of the Abl, Aurora-A, Blk, c-Raf, cSRC, Src, PRK2, FGFR3, Flt3, Lck, Mek1, PDK-1, GSK3β, EGFR, p70S6K, BMX, SGK, CaMKII, Tie-2, IGF-1R, Ron, Met, and KDR kinases in animals, including humans, for the treatment and/or prevention of various diseases and conditions such as cancer.

  由式（I）表示的化合物或其立体异构体或其药用可接受的盐，是对动物中至少一种Abl、Aurora-A、Blk、c-Raf、cSRC、Src、PRK2、FGFR3、Flt3、Lck、Mek1、PDK-1、GSK3β、EGFR、p70S6K、BMX、SGK、CaMKII、Tie-2、IGF-1R、Ron、Met和KDR激酶的抑制剂，包括人类，用于治疗和/或预防癌症等各种疾病和病况。
• [EN] TYK2 INHIBITORS<br/>[FR] INHIBITEURS DE TYK2
  申请人：BIOGEN MA INC

  公开号：WO2022150446A1

  公开（公告）日：2022-07-14

  This disclosure relates to compounds of formula (I'), or pharmaceutically acceptable salts thereof, in which all of the variables are as defined in the application. The compounds of the present disclosure are capable of inhibiting the activity of tyrosine kinase 2 (TYK2). The disclosure further provides methods of preparing the compounds of the disclosure, and methods for their therapeutic use.

  本公开涉及式(I')的化合物或其药学上可接受的盐，其中所有变量均如申请中所定义。本公开的化合物能够抑制酪氨酸激酶2（TYK2）的活性。本公开还提供了制备本公开化合物的方法以及它们的治疗用途的方法。
• [EN] SUBSTITUTED 4-PIPERIDINYL-PYRROLO[2,3-B]PYRIDINES AND RELATED COMPOUNDS AND THEIR USE IN TREATING MEDICAL CONDITIONS<br/>[FR] 4-PIPÉRIDINYL-PYRROLO[2,3-B]PYRIDINES SUBSTITUÉES ET COMPOSÉS APPARENTÉS ET LEUR UTILISATION DANS LE TRAITEMENT D'ÉTATS MÉDICAUX
  申请人：IKENA ONCOLOGY INC

  公开号：WO2022051568A1

  公开（公告）日：2022-03-10

  The invention provides substituted 4-piperidinyl-pyrrolo[2,3-b]pyridines and related compounds, pharmaceutical compositions, their use for inhibiting ERK5 activity, and their use in the treatment of medical disorders, such as cancer.

  本发明提供了取代的4-哌啶基吡咯[2,3-b]吡啶及其相关化合物、制药组合物，用于抑制ERK5活性的方法，以及用于治疗医学疾病，如癌症的方法。