2-(pyridin-4-yl)acetonitrile hydrochloride

• ChemBase编号: 67630
• 分子式: C7H7ClN2
• 平均质量: 154.59688
• 单一同位素质量: 154.02977591
• SMILES: C(#N)Cc1ccncc1.Cl
• Canonical SMILES: N#CCc1ccncc1.Cl
• InChI: InChI=1S/C7H6N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;1H
• InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)acetonitrile hydrochloride
• IUPAC传统名: 2-(pyridin-4-yl)acetonitrile hydrochloride
• 别名: 吡啶-4-乙腈 盐酸盐; 4-吡啶乙腈 盐酸盐; 4-吡啶乙酰腈盐酸盐; 4-Pyridylacetonitrile hydrochloride; 4-Pyridineacetonitrile hydrochloride; 4-Pyridylacetonitrile hydrochloride; 4-Cyanomethylpyridine Hydrochloride; 4-Pyridylacetonitrile Hydrochloride; 4-Pyridineacetonitrile Hydrochloride; 4-Pyridineacetonitrile hydrochloride; 2-(Pyridin-4-yl)acetonitrile hydrochloride; 4-Pyridyl acetonitrile hydrochloride

登记号

• CAS号: 92333-25-0
• MDL号: MFCD00012825
• PubChem SID: 24858204; 162033365
• PubChem CID: 12396608

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.2256365
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.340719
• LogD (pH = 7.4): 0.4496338
• Log P: 0.45127055
• 摩尔折射率: 34.188 cm^3
• 极化性: 12.947794 Å^3
• 极化表面积: 36.68 Å^2

分子性质

理化性质

• 熔点: 267 °C (dec.)(lit.); ca 260°C dec.

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3439
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36; 9-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2 · HCl

详细说明

Sigma Aldrich - 301655

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P991275

A pyridine derivative used in the preparation of inhibitors of Acyl CoA: cholesterol acyltransferase as well as bone morphogenetic protein (BMP) signaling inhibitors.

参考文献

• Vaccaro, W. et al.: J. med. Chem., 39, 1704 (1996)
• Cuny, G.D. et al.: Bioorg. Med. Chem., 18, 4388 (1996)