(2H4)pyridine-3-carboxamide

• ChemBase编号: 175096
• 分子式: C6H6N2O
• 平均质量: 122.12464
• 单一同位素质量: 122.04801282
• SMILES: c1cncc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1cccnc1
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₄)pyridine-3-carboxamide
• IUPAC传统名: (^2H₄)pyridine-3-carboxamide
• 别名: 3-Pyridinecarboxamide-d4; 3-(Aminocarbonyl)pyridine-d4; 3-Amidopyridine-d4; 3-Carbamoylpyridine-d4; 3-Pyridinecarboxylic acid amide-d4; Aminicotin-d4; Benicot-d4; Nicosylamide-d4; Nicotilamide-d4; Nicotinic Acid Amide-d4; Vitamin B-d4; Vitamin B3-d4; Nicotinamide-d4; Nicotinamide-d4 (Major)

登记号

• CAS号: 347841-88-7
• PubChem SID: 164231006
• PubChem CID: 15554909

理论计算性质

• Acid pKa: 13.385762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.39905858
• LogD (pH = 7.4): -0.39385277
• Log P: -0.3937863
• 摩尔折射率: 32.9795 cm^3
• 极化性: 12.303309 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Beige Solid; White Solid
• 熔点: 125-127°C; 129-131°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N407753

Labelled Nicotinamide, precursor of the coenzymes NAD and NADP. Nicotinamide is a water soluble vitamin (enzyme cofactor).

Toronto Research Chemicals - N407752

Labelled Nicotinamide, precursor of the coenzymes NAD and NADP. Nicotinamide is a water soluble vitamin (enzyme cofactor).

参考文献

• Sharma, M., et al.: J. Chem. Pharm. Res., 2, 416 (2010)
• Al-Nadaf, A., et al.: Bioorg. Medi. Chem., 18, 3088 (2010)
• Viani, R., et al.: J. Food Sci., 39, 1216 (1974)
• Somoza, V., et al.: J. Agric. Food Chem., 51, 6861 (1974)
• Pfuhl, P., et al.: J. Pharm. Biomed. Anal., 36, 1045 (1974)
• Perrone, D., et al.: Food Chem., 110, 1030 (1974)