5-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridine-2-carboxylic acid

• ChemBase编号: 174130
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: c1(ccc(nc1)C(=O)O)C(CCCN(C)N=O)O
• Canonical SMILES: O=NN(CCCC(c1ccc(nc1)C(=O)O)O)C
• InChI: InChI=1S/C11H15N3O4/c1-14(13-18)6-2-3-10(15)8-4-5-9(11(16)17)12-7-8/h4-5,7,10,15H,2-3,6H2,1H3,(H,16,17)
• InChIKey: FKRFLKHRRVNVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridine-2-carboxylic acid
• IUPAC传统名: 5-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridine-2-carboxylic acid
• 别名: 2-Carboxy-NNAL; 5-[1-Hydroxy-4-(methylnitrosoamino)butyl]-2-pyridinecarboxylic Acid; 4-(Methylnitrosamino)-1-[(3-pyridyl)-4-carboxy]-1-butanol

登记号

• PubChem SID: 164230040
• PubChem CID: 71750528

理论计算性质

• Acid pKa: 0.9718116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2664102
• LogD (pH = 7.4): -2.7158163
• Log P: -0.7498635
• 摩尔折射率: 64.8629 cm^3
• 极化性: 24.16825 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M325735

A derivative of NNAL, a tobacco-specific nitrosamine.