2-chloro-N-(2-chloro-4-methylpyridin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 164147
• 分子式: C12H9Cl2N3O
• 平均质量: 282.12536
• 单一同位素质量: 281.01226728
• SMILES: c1cnc(c(c1C)NC(=O)c1cccnc1Cl)Cl
• Canonical SMILES: Clc1ncccc1C(=O)Nc1c(C)ccnc1Cl
• InChI: InChI=1S/C12H9Cl2N3O/c1-7-4-6-16-11(14)9(7)17-12(18)8-3-2-5-15-10(8)13/h2-6H,1H3,(H,17,18)
• InChIKey: UVCHGYJPZGYMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-chloro-4-methylpyridin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-(2-chloro-4-methylpyridin-3-yl)pyridine-3-carboxamide
• 别名: 2-Chloro-N-(2-chloro-4-methyl-pyridin-3-yl)nicotinamide; Picnic; 2-Chloro-N-(2-chloro-4-methyl-3-pyridinyl)-3-pyridinecarboxamide; 2-Chloro-N-(2-chloro-4-methylpyridin-3-yl)nicotinamide

登记号

• CAS号: 133627-46-0
• MDL号: MFCD09031256
• PubChem SID: 162258282
• PubChem CID: 10423868

理论计算性质

• Acid pKa: 9.170844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7914958
• LogD (pH = 7.4): 2.7846975
• Log P: 2.7916508
• 摩尔折射率: 74.0511 cm^3
• 极化性: 26.86398 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Yellow Solid
• 熔点: 189-191°C

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C365056

An intermediate in the synthesis of Nivirapine.

参考文献

• Proudfoot, J., et al.: J. Med. Chem., 38, 1406 (1995)