2-(苄基氨基)烟腈 | 50351-72-9

• 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: 2-(苄基氨基)烟腈
• 英文名称: 2-(benzylamino)-nicotinonitrile
• 英文别名: 2-(benzylamino)nicotinonitrile；2-Benzylaminonicotinonitril；2-benzylamino-nicotinonitrile；2-benzylaminonicotinonitrile；2-(benzylamino)pyridine-3-carbonitrile
• CAS: 50351-72-9
• 化学式: C₁₃H₁₁N₃
• mdl: MFCD09455270
• 分子量: 209.25
• InChiKey: GSDQHSDPGWFMHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.076
• 拓扑面积：
  48.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Benzylamino)nicotinonitrile
Synonyms: 2-Benzylamino-3-cyanopyridine

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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: 2-(Benzylamino)nicotinonitrile
CAS number: 50351-72-9

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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: C13H11N3
Molecular weight: 209.2

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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：

  2-(苄基氨基)烟腈 以60%的产率得到
  参考文献：
  名称：

  KWOK R., J. HETEROCYCL. CHEM., 1978, 15, NO 5, 877-880

  摘要：

  DOI：
• 作为产物：
  描述：

  1,1,3,3-四甲氧基丙烷 、 (E)-3-Amino-3-benzylaminoacrylnitril 在 溶剂黄146 作用下， 反应 2.0h， 以49%的产率得到2-(苄基氨基)烟腈
  参考文献：
  名称：

  取代的 2-氨基烟腈

  摘要：

  氰烯乙缩醛混合物 1 Z / E 与胺 2a、b 的氨解导致 E 构型的伯/仲氰烯胺 3a、b。3a, b 与 1,3-双亲电子试剂 4, 6a, b, 9 HCl, 12, 13, 15a, b, 17, 和 19 反应生成 N2-取代的 2-氨基烟腈 5, 7, 8, 10、11、14、16 和 20。2-氨基烟腈与2位（14b、16a、8a、20b、5和8b）的α-苯乙基基团与多磷酸反应生成伯2-氨基烟腈21a-f。

  DOI：

  10.1002/ardp.19943270205

文献信息

• [EN] AMINO-TETRAZOLES ANALOGUES AND METHODS OF USE<br/>[FR] ANALOGUES D'AMINO-TÉTRAZOLES ET MÉTHODES D'UTILISATION
  申请人：ABBOTT LAB

  公开号：WO2005111003A1

  公开（公告）日：2005-11-24

  A compound having Formula (I) or Formula (II) is disclosed as an P2X7 antagonist, wherein A, B, C, Y, Y, Z, m, v, R1, R2, R3, R4, and R5, are as defined in the description. Methods and compositions for treating disease or condition modulated by P2X7 are also disclosed.

  公开了具有化学式（I）或化学式（II）的化合物作为P2X7拮抗剂，其中A、B、C、Y、Y、Z、m、v、R1、R2、R3、R4和R5如描述中所定义。还公开了用于治疗受P2X7调节的疾病或症状的方法和组合物。
• One-pot multistep synthesis of 3,4-fused isoquinolin-1(2H)-one analogs
  作者：Lianhai Li、Waepril Kimberly S. Chua

  DOI：10.1016/j.tetlet.2011.01.089

  日期：2011.4

  We have developed a robust approach for the synthesis of 3,4-fused isoquinolin-1(2H)-one analogs. A benzonitrile or a nicotinonitrile bearing an ortho-substituent, such as –OH, –SH, or –NHR (R = alkyl or aryl) can be deprotonated by KOtBu and then reacted with methyl 2-(bromomethyl)benzoate (8) to form its corresponding O-, S-, or N-alkylation product. The product thus formed is then treated with KOtBu

  我们已经开发了一种强大的方法，用于合成3,4-融合的异喹啉-1（2H）-one类似物。带有邻位取代基（例如–OH，–SH或–NHR（R =烷基或芳基））的苄腈或烟腈可以通过KO t Bu进行质子化，然后与2-（溴甲基）苯甲酸甲酯反应（8）形成其相应的O-，S-或N-烷基化产物。然后将如此形成的产物再次用KO t Bu处理以引发级联过程，该级联过程将导致其相应的3，4-稠合的异喹啉-1（2H）-一的形成。这种多步合成以及最终产物的纯化可以一锅法完成。
• Amino-tetrazole analogues and methods of use
  申请人：Carroll A. William

  公开号：US20060052374A1

  公开（公告）日：2006-03-09

  A compound having Formula (I) or Formula (II) is disclosed as an P2X 7 antagonist, wherein A, B, C, Y, Y, Z, m, v, R 1 , R 2 , R 3 , R 4 , and R 5 , are as defined in the description. Methods and compositions for treating disease or condition modulated by P2X 7 are also disclosed.

  本文披露一种化合物，其化学式为（I）或（II），作为P2X7拮抗剂，其中A、B、C、Y、Y、Z、m、v、R1、R2、R3、R4和R5如描述中所定义。同时，本文还披露了治疗P2X7调节的疾病或病症的方法和组合物。
• Amino-Tetrazoles Analogues and Methods of Use
  申请人：Carroll William A.

  公开号：US20080171733A1

  公开（公告）日：2008-07-17

  A compound having Formula (I) or Formula (II) is disclosed as an P2X 7 antagonist, wherein A, B, C, Y, Y, Z, m, v, R 1 , R 2 , R 3 , R 4 , and R 5 , are as defined in the description. Methods and compositions for treating disease or condition modulated by P2X 7 are also disclosed.

  本发明揭示了一种具有公式（I）或公式（II）的化合物，作为P2X7拮抗剂，其中A，B，C，Y，Y，Z，m，v，R1，R2，R3，R4和R5如描述中所定义。还揭示了用于治疗受P2X7调节的疾病或病况的方法和组合物。
• Amino-tetrazoles analogues and methods of use
  申请人：Carroll A. William

  公开号：US20070049584A1

  公开（公告）日：2007-03-01

  A compound having Formula (I) or Formula (II) is disclosed as an P2X 7 antagonist, wherein A, B, C, Y, Y, Z, m, v, R 1 , R 2 , R 3 , R 4 , and R 5 , are as defined in the description. Methods and compositions for treating disease or condition modulated by P2X 7 are also disclosed.

  公开了一种化合物，其化学式为（I）或化学式（II），作为P2X7拮抗剂，其中A，B，C，Y，Y，Z，m，v，R1，R2，R3，R4和R5如说明中所定义。还公开了治疗受P2X7调节的疾病或病状的方法和组合物。