2-chloro-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 164218
• 分子式: C8H7ClN2
• 平均质量: 166.60758
• 单一同位素质量: 166.02977591
• SMILES: c1(c(nc(c(c1)C#N)Cl)C)C
• Canonical SMILES: N#Cc1cc(C)c(nc1Cl)C
• InChI: InChI=1S/C8H7ClN2/c1-5-3-7(4-10)8(9)11-6(5)2/h3H,1-2H3
• InChIKey: BYVPJDZJIHOUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-Chloro-3-cyano-5,6-dimethylpyridine; 2-Chloro-5,6-dimethyl-3-pyridinecarbonitrile; 2-chloro-5,6-dimethylnicotinonitrile

登记号

• CAS号: 65176-93-4
• MDL号: MFCD11101051
• PubChem SID: 162258353
• PubChem CID: 12891106

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.080683
• LogD (pH = 7.4): 2.080683
• Log P: 2.080683
• 摩尔折射率: 45.1215 cm^3
• 极化性: 16.747053 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White to Off-White Solid
• 熔点: 100-102°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C365440

Intermediate in the preparation of Histamine antagonists and Omeprazole metabolites

参考文献

• Nishikawa, Y., et al.: J. Med. Chem., 32, 583 (1989)