5-溴-1-(苯磺酰基)-1H-吡咯并[2,3-b]吡啶 | 1001070-33-2

• 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: 5-溴-1-(苯磺酰基)-1H-吡咯并[2,3-b]吡啶
• 英文名称: 5-bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
• 英文别名: 1-(benzenesulfonyl)-5-bromo-1H-pyrrolo[2,3-b]pyridine；1-(benzenesulfonyl)-5-bromo-pyrrolo[2,3-b]pyridine；1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine；1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine
• CAS: 1001070-33-2
• 化学式: C₁₃H₉BrN₂O₂S
• 分子量: 337.197
• InChiKey: DWNWTAKXBHBRBH-UHFFFAOYSA-N

物化性质

• 沸点：
  493.6±48.0 °C(Predicted)
• 密度：
  1?+-.0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302,H319
• 危险性防范说明：
  P305 + P351 + P338
• 储存条件：
  室温

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-Benzenesulfonyl-5-Bromo-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

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
Eye irritation (Category 2), H319
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, R36
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.
H319 Causes serious eye irritation.
Precautionary statement(s)
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.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 337,2 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-Benzenesulfonyl-5-Bromo-1H-Pyrrolo[2,3-B]Pyridine
Acute Tox. 4; Eye Irrit. 2; <= 100 %
H302, H319
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-Benzenesulfonyl-5-Bromo-1H-Pyrrolo[2,3-B]Pyridine
Xn, R22 - R36 <= 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
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
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.
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

---

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) 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
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
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: - 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
Eye Irrit. Eye irritation
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R36 Irritating to eyes.
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：

  5-溴-1-(苯磺酰基)-1H-吡咯并[2,3-b]吡啶 在 正丁基锂 、 二异丙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 4.67h， 生成 5-溴-2-甲基-1H-吡咯并[2,3-b]吡啶
  参考文献：
  名称：

  1H-吡咯并[2,3- b ]吡啶和1H-吡唑并[3,4- b ]吡啶衍生物作为c-Met抑制剂的设计，合成及生物学评价

  摘要：

  设计，合成了五种新颖的1H-吡咯并[2,3- b ]吡啶或1H-吡唑并[3,4- b ]吡啶衍生物，以亚甲基，硫，亚砜或环丙基为连接基，并对其生物学性质进行了评估。 -碰到和ALK。这些化合物合成方法的发展可能为构建具有单原子连接子的新型7-氮杂吲哚和7-氮杂吲唑衍生物提供重要的参考。体外酶测定和细胞测定表明，化合物9表现出强c-Met激酶抑制作用，IC 50为22.8 nM，中度ALK激酶抑制作用，以及强细胞抑制作用，MKN-45 IC 50为329 nM，EBC-1 IC 50479 nM。为了找到更好的候选化合物，化合物8，9和10已被选择用于进一步优化工具的化合物。

  DOI：

  10.1016/j.bioorg.2016.02.009
• 作为产物：
  描述：

  7-氮杂吲哚 在 palladium 10% on activated carbon 吡啶 、 甲酸 、 四丁基溴化铵 、 溴 、 sodium hydride 、 三乙胺 、 2,3-二氯-5,6-二氰基-1,4-苯醌 、 sodium hydroxide 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 138.83h， 生成 5-溴-1-(苯磺酰基)-1H-吡咯并[2,3-b]吡啶
  参考文献：
  名称：

  AZAINDOLE GLUCOKINASE ACTIVATORS

  摘要：

  提供的化合物为公式(I)： 以及其中可接受的药用盐，其中取代基如说明书所述。这些化合物以及包含它们的药物组合物，可用于治疗代谢性疾病和障碍，例如，2型糖尿病。

  公开号：

  US20110144105A1

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。
• New bicyclic compounds as crac channel modulators
  申请人：Almirall, S.A.

  公开号：EP2738172A1

  公开（公告）日：2014-06-04

  The present invention relates to novel compounds which are inhibitors of CRAC channel activity. This invention also relates to pharmaceutical compositions containing them, process for their preparation and their use in therapy.

  这项发明涉及一种新型化合物，它们是CRAC通道活性的抑制剂。该发明还涉及含有这些化合物的药物组合物，它们的制备方法以及它们在治疗中的应用。
• [EN] THERAPEUTIC COMPOUNDS<br/>[FR] COMPOSÉS THÉRAPEUTIQUES
  申请人：MERCK & CO INC

  公开号：WO2009054941A1

  公开（公告）日：2009-04-30

  The present invention relates to pyrazine substituted pyrrolopyridines which are inhibitors of JAK kinases (JAKl, JAK2, JAK3 and/or TYK2) and/or PDKl and are thus useful for the treatment of myeloproliferative disorders or cancer.

  本发明涉及吡嗪取代的吡咯吡啶，它们是JAK激酶（JAK1、JAK2、JAK3和/或TYK2）和/或PDK1的抑制剂，因此对于治疗骨髓增生性疾病或癌症是有用的。
• AZAINDOLE DERIVATIVES WITH A COMBINATION OF PARTIAL NICOTINIC ACETYL-CHOLINE RECEPTOR AGONISM AND DOPAMINE REUPTAKE INHIBITION
  申请人：STOIT Axel

  公开号：US20080009514A1

  公开（公告）日：2008-01-10

  Azaindole derivatives of formula (I): wherein the symbols have the meanings given in the specification, are described. These compounds have a combination of partial nicotinic acetylcholine receptor agonism and dopamine reuptake inhibition. The invention also relates to pharmaceutical compositions containing these compounds, to methods for preparing them, methods for preparing novel intermediates useful for their synthesis, methods for preparing compositions, and uses of such compounds and compositions, for example, their use in administering them to patients to achieve a therapeutic effect in disorders in which nicotinic receptors and/or dopamine transporters are involved, or that can be treated via manipulation of those receptors

  阿扎因多ール衍生物的公式（I）如下： 其中符号的含义如说明书中所给。这些化合物具有部分尼古丁乙酰胆碱受体激动作用和去甲肾上腺素再摄取抑制作用。本发明还涉及包含这些化合物的药物组合物，制造它们的方法，制造用于其合成的新的中间体的方法，制造组合物的方法以及这些化合物和组合物的用途，例如，用于将它们施用于患者以在尼古丁受体和/或去甲肾上腺素转运体涉及的疾病中实现治疗效果，或者可以通过操纵这些受体来治疗的疾病。
• Fused Bicyclic Kinase Inhibitors
  申请人：Mulvihill Mark J.

  公开号：US20110281888A1

  公开（公告）日：2011-11-17

  Compounds of Formula I, as shown below and defined herein: pharmaceutically acceptable salts thereof, synthesis, intermediates, formulations, and methods of disease treatment therewith, including treatment of cancers, such as tumors driven at least in part by at least one of RON, MET or ALK. This Abstract is not limiting of the invention.

  公式I的化合物如下所示并在此定义： 其药用可接受盐、合成、中间体、配方以及使用其进行疾病治疗的方法，包括治疗癌症，如至少部分由RON、MET或ALK驱动的肿瘤。本摘要不限制该发明。