3-(5-氨基-3-甲基-1H-吡唑-1-基)丙腈 | 61255-82-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(5-氨基-3-甲基-1H-吡唑-1-基)丙腈
• 英文名称: 3-(5-amino-3-methylpyrazol-1-yl)propionitrile
• 英文别名: 5-amino-1-(2-cyanoethyl)-3-methylpyrazole；3-(5-amino-3-methyl-pyrazol-1-yl)-propionitrile；3-(5-Amino-3-methyl-pyrazol-1-yl)-propionitril；5-Amino-3-methyl-1-(2-cyanoethyl)pyrazol；3-(5-amino-3-methyl-1H-pyrazol-1-yl)propanenitrile；3-(5-amino-3-methylpyrazol-1-yl)propanenitrile
• CAS: 61255-82-1
• 化学式: C₇H₁₀N₄
• mdl: MFCD02693570
• 分子量: 150.183
• InChiKey: GLVQDYSGMRVBBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  67.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(5-Amino-3-methyl-1h-pyrazol-1-yl)propanenitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(5-Amino-3-methyl-1h-pyrazol-1-yl)propanenitrile
CAS number: 61255-82-1

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H10N4
Molecular weight: 150.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(5-氨基-3-甲基-1H-吡唑-1-基)丙腈 在 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 27.0h， 生成 4-(5-amino-1-(2-cyanoethyl)-3-methyl-1H-pyrazol-4-yl)-1-benzyl-3-cyano-5-(2,2,2-trifluoroacetyl)-1,4-dihydropyridine
  参考文献：
  名称：

  在N-苄基-3-氰基吡啶鎓氯化物中添加一些氨基杂环

  摘要：

  5-氨基吡唑与N-苄基-3-氰基吡啶鎓氯化物反应，得到具有高区域选择性的1-苄基-3-氰基-4-（5-氨基吡唑-4-基）-1,4-二氢吡啶。5-氨基异恶唑，2-氨基噻唑和6-氨基尿嘧啶类似地反应。

  DOI：

  10.1016/s0040-4039(02)02508-x
• 作为产物：
  描述：

  3-氨基巴豆腈 、 2-氰基乙基肼 以 乙醇 为溶剂， 生成 3-(5-氨基-3-甲基-1H-吡唑-1-基)丙腈
  参考文献：
  名称：

  Approach to the Library of Fused Pyridine-4-carboxylic Acids by Combes-Type Reaction of Acyl Pyruvates and Electron-Rich Amino Heterocycles

  摘要：

  A library of fused pyridine-4-carboxylic acids (including pyrazolo[3,4-b]pyridines, isoxazolo[5,4-b]pyridines, furo[2,3-b]pyridines, thieno[2,3-b]pyridines, and pyrido[2,3-d]pyrimidines) was generated by Combes-type reaction of acyl pyruvates and electron-rich amino heterocycles followed by hydrolysis of the ester. The library members were also demonstrated to undergo the standard combinatorial transformations including amide coupling and esterification, as well as less common heterocyclizations to 1,2,4-triazoles and 1,2,4-oxadiazoles.

  DOI：

  10.1021/cc100040q

文献信息

• SUBSTITUTED PYRAZOLO[3,4-b]PYRIDIN-6-CARBOXYLIC ACIDS AND METHOD OF USE
  申请人：AbbVie S.à.r.l.

  公开号：US20170101406A1

  公开（公告）日：2017-04-13

  The present invention provides for compounds of formula (I) wherein R 1 , R 2 , R 3 , and R 4 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions mediated and modulated by CFTR, including cystic fibrosis, Sjögren's syndrome, pancreatic insufficiency, chronic obstructive lung disease, and chronic obstructive airway disease. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  本发明提供了式（I）的化合物 其中R 1 ，R 2 ，R 3 和R 4 具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗由CFTR介导和调节的疾病和症状中是有用的，包括囊性纤维化、Sjögren综合征、胰腺功能不全、慢性阻塞性肺病和慢性阻塞性气道疾病。还提供了由一个或多个式（I）的化合物组成的药物组合物。
• Interaction of Izatins with Some Five-membered Aminoheterocycles
  作者：Alexei O. Pushechnikov、Dmitrii M. Volochnyuk、Andrei A. Tolmachev

  DOI：10.1055/s-2002-32573

  日期：——

  5-Aminopyrazoles react with izatins giving 3-(5-aminopyrazol-3-yl)-3-hydroxy-2-oxindolines in high yield. Analogously izatins react with 5-aminoisoxazole and 2-aminofuran. Under those conditions 2-aminothiophene reacts yielding 3-(thien-2-ylimino)-2-oxindoline.

  5-氨基吡唑与异唑类化合物反应，以高产率生成3-(5-氨基吡唑-3-基)-3-羟基-2-氧吲哚啉。类似地，异唑与5-氨基异恶唑和2-氨基呋喃反应。在这些条件下，2-氨基噻吩反应生成3-(噻吩-2-亚基)-2-氧吲哚啉。
• The reaction of amino-imidazoles, -pyrazoles and -triazoles with α,β-unsaturated nitriles
  作者：Sergey A. Komykhov、Konstantin S. Ostras、Alvard R. Kostanyan、Sergey M. Desenko、Valery D. Orlov、Herbert Meier

  DOI：10.1002/jhet.5570420612

  日期：2005.9

  The reactions of α,β-unsaturated nitriles (1, 9, 12) as bielectrophiles with aminoazoles (2, 4, 6) as binu-cleophiles were investigated. Acrylonitrile (1) reacts almost exclusively in a chemoselective Michael-type addition yielding the substituted azoles 3, 5 and 7, respectively. Cinnamonitriles 9a,b behave in a similar way, but the free CN group adds a second molecule 4 yielding 10a,b and its cyclocondensation

  α，β不饱和腈（的反应1中，9，12）与aminoazoles（bielectrophiles 2，4，6）作为binU中-cleophiles进行了调查。丙烯腈（1）几乎全部以化学选择性迈克尔型加成反应，分别生成取代的唑3、5和7。肉桂腈9a，b的行为相似，但游离的CN基团添加了第二个分子4，产生10a，b及其环缩合产物11a，b作为次要成分。偶氮嘧啶的形成尝试最好是通过亚苄基丙二腈12a-f与2或4。该过程是化学和区域选择性的。结构确定基于NMR测量，包括DEFT，COSY，ROESY，HMQC和HMBC技术，并更正了先前的建议。
• Noncatalytic Electrophilic Oxyalkylation of 3-Aminopyrazoles with 2-(Trifluoroacetyl)-1,3-azoles
  作者：Pavel Mykhailiuk、Pavel Khodakovskiy、Dmitriy Volochnyuk、Andrey Tolmachev

  DOI：10.1055/s-0029-1218657

  日期：2010.4

  2-(Trifluoroacetyl)-1,3-azoles reacted with 3-aminopyrazoles to give the corresponding trifluoromethyl-substituted alcohols. The conditions required for the reaction and the yields of the products were highly dependent on the electronic nature of the both the 1,3-azole and the 3-aminopyrazole units.

  2-(三氟乙酰基)-1,3-唑与3-氨基吡唑反应，生成相应的三氟甲基取代醇。反应所需的条件和产物的收率在很大程度上取决于1,3-唑和3-氨基吡唑单元的电子性质。
• Kurtz et al., Justus Liebigs Annalen der Chemie, 1959, vol. 624, p. 1,19
  作者：Kurtz et al.

  DOI：——

  日期：——