3-氨基-5-溴吡啶-2-甲腈 | 573675-27-1

• 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 - 吡啶及其衍生物
• 中文名称: 3-氨基-5-溴吡啶-2-甲腈
• 英文名称: 3-amino-5-bromopyridine-2-carbonitrile
• 英文别名: 3-amino-5-bromopicolinonitrile
• CAS: 573675-27-1
• 化学式: C₆H₄BrN₃
• 分子量: 198.022
• InChiKey: WDKOOTHLXCMQGH-UHFFFAOYSA-N

物化性质

• 沸点：
  376.5±42.0 °C(Predicted)
• 密度：
  1.80±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  T
• 安全说明：
  S45
• 危险类别码：
  R25
• WGK Germany：
  3
• 海关编码：
  2933399090
• 危险标志：
  GHS06
• 危险性描述：
  H301
• 危险性防范说明：
  P301 + P310
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  2811

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Amino-5-Bromopicolinonitrile
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 3), H301
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
T Toxic R25
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)
H301 Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
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 : 198,02 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Amino-5-Bromopicolinonitrile
Acute Tox. 3; H301 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Amino-5-Bromopicolinonitrile
T, R25 <= 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. Take victim immediately to hospital. 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
No data available
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
Wear respiratory protection. 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
Prevent further leakage or spillage if safe to do so. 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, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
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
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
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 N99 (US) or type P2 (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
Prevent further leakage or spillage if safe to do so. 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
Other decomposition products - No data available
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.
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: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (3-Amino-5-Bromopicolinonitrile)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (3-Amino-5-Bromopicolinonitrile)
IATA: Toxic solid, organic, n.o.s. (3-Amino-5-Bromopicolinonitrile)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
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
H301 Toxic if swallowed.
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic 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：

  3-氨基-5-溴吡啶-2-甲腈 在 bis-triphenylphosphine-palladium(II) chloride 盐酸 、 sodium hydride 、 sodium carbonate 、 三氟乙酸 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 甲醇 、 乙二醇二甲醚 、 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 60.5h， 生成 5-(1-(2-aminoethyl)-1H-pyrazol-3-yl)-3-chloropiconilonitrile
  参考文献：
  名称：

  [EN] ANDROGEN RECEPTOR MODULATING COMPOUNDS
  [FR] COMPOSÉS MODULATEURS DE RÉCEPTEURS DES ANDROGÈNES

  摘要：

  公开号：

  WO2011051540A8
• 作为产物：
  描述：

  2,5-二溴-3-硝基吡啶 在 铁粉 、 溶剂黄146 作用下， 生成 3-氨基-5-溴吡啶-2-甲腈
  参考文献：
  名称：

  Berrie et al., Journal of the Chemical Society, 1952, p. 2042,2044

  摘要：

  DOI：

文献信息

• HETEROARYLS AND USES THEREOF
  申请人：MILLENNIUM PHARMACEUTICALS, INC.

  公开号：US20150225422A1

  公开（公告）日：2015-08-13

  The present invention provides a compound of formula I: and pharmaceutically acceptable salts thereof, wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , L 1 , L 2 , m, and n, are as described in the specification. Such compounds are inhibitors of VPS34 and thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  本发明提供了一种具有以下化学式I的化合物： 及其药用可接受的盐，其中X、R1、R2、R3、R4、R5、L1、L2、m和n如规范中所述。这些化合物是VPS34的抑制剂，因此对于治疗增殖性、炎症性或心血管疾病是有用的。
• [EN] HETEROARYLS AND USES THEREOF<br/>[FR] HÉTÉROARYLES ET UTILISATIONS DE CEUX-CI
  申请人：MILLENNIUM PHARM INC

  公开号：WO2015108861A1

  公开（公告）日：2015-07-23

  The present invention provides a compound of formula I: and pharmaceutically acceptable salts thereof, wherein X, R1, R2, R3, R4, R5, L1, L2, m, and n, are as described in the specification. Such compounds are inhibitors of VPS34 and thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  本发明提供了一种具有化学式I的化合物及其药用可接受的盐，其中X、R1、R2、R3、R4、R5、L1、L2、m和n如说明书中所述。这些化合物是VPS34的抑制剂，因此可用于治疗增殖性、炎症性或心血管疾病。
• A Scaffold‐Hopping Strategy toward the Identification of Inhibitors of Cyclin G Associated Kinase
  作者：Randy Wouters、Junjun Tian、Piet Herdewijn、Steven De Jonghe

  DOI：10.1002/cmdc.201800690

  日期：2019.1.22

  3-b]pyridine-based inhibitors of cyclin G associated kinase (GAK) displaying low nanomolar binding affinity for GAK and demonstrating broad-spectrum antiviral activity. To come up with novel core structures that act as GAK inhibitors, a scaffold-hopping approach was applied starting from two different isothiazolo[4,3-b]pyridines. In total, 13 novel 5,6- and 6,6-fused bicyclic heteroaromatic scaffolds were synthesized

  我们最近报道了细胞周期蛋白G相关激酶（GAK）的基于异噻唑并[4,3-b]吡啶的抑制剂的发现，该抑制剂对GAK具有低纳摩尔结合亲和力，并表现出广谱抗病毒活性。为了提出起GAK抑制剂作用的新型核心结构，从两个不同的异噻唑并[4,3-b]吡啶类化合物开始采用了支架跳跃法。总共合成了13种新颖的5,6-和6,6-稠合的双环杂芳族骨架。其中四个显示出GAK亲和力的Kd值处于低微摩尔范围内，可以作为基于不同支架的GAK抑制剂发现的化学起点。
• [EN] NOVEL GAK MODULATORS<br/>[FR] NOUVEAUX MODULATEURS DE LA GAK
  申请人：UNIV LEUVEN KATH

  公开号：WO2015001076A1

  公开（公告）日：2015-01-08

  The present invention relates to a class of novel isothiazolo[4,3-b]pyridine derivatives and a method for their preparation, as well as to pharmaceutical compositions comprising one or more of said isothiazolo[4,3-b]pyridine derivatives and one or more pharmaceutically acceptable excipients. The present invention further relates to the use of said novel isothiazolo[4,3-b]pyridine derivatives as biologically active ingredients, more specifically as medicaments for the treatment of disorders and pathologic conditions such as, but not limited to, cell-proliferative and neurodegenerative diseases.

  本发明涉及一类新型的异噻唑并[4,3-b]吡啶衍生物及其制备方法，以及包含一种或多种所述异噻唑并[4,3-b]吡啶衍生物和一种或多种药学上可接受的赋形剂的药物组合物。本发明还涉及所述新型异噻唑并[4,3-b]吡啶衍生物作为生物活性成分的用途，更具体地，作为用于治疗诸如但不限于细胞增殖性和神经退行性疾病等障碍和病理状况的药物。
• [EN] GAK MODULATORS AS ANTIVIRALS<br/>[FR] MODULATEURS DE GAK A TITRE D'AGENTS ANTIVIRAUX
  申请人：UNIV LEUVEN KATH

  公开号：WO2016012536A1

  公开（公告）日：2016-01-28

  The present invention relates to the use of a class of novel isothiazolo[4,3-b]pyridine derivatives as well as to pharmaceutical compositions comprising one or more of said isothiazolo[4,3- b]pyridine derivatives and one or more pharmaceutically acceptable excipients as biologically active ingredients, more specifically as medicaments for the treatment of disorders and pathologic conditions such as viral diseases.

  本发明涉及一类新型异噻唑并[4,3-b]吡啶衍生物的使用，以及包含一种或多种所述异噻唑并[4,3-b]吡啶衍生物和一种或多种药学上可接受的赋形剂作为生物活性成分的药物组合物，更具体地，作为用于治疗诸如病毒性疾病等疾病和病理状况的药物。