1-nitrosopiperidine-3-carboxylic acid

• ChemBase编号: 175491
• 分子式: C6H10N2O3
• 平均质量: 158.1552
• 单一同位素质量: 158.06914219
• SMILES: C1CN(CC(C1)C(=O)O)N=O
• Canonical SMILES: O=NN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C6H10N2O3/c9-6(10)5-2-1-3-8(4-5)7-11/h5H,1-4H2,(H,9,10)
• InChIKey: YGOAQYQGTQBALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-nitrosopiperidine-3-carboxylic acid
• IUPAC传统名: 1-nitrosopiperidine-3-carboxylic acid
• 别名: 1-Nitroso-3-piperidinecarboxylic Acid; 1-Nitrosonipecotic Acid; N-Nitroso Nipecotic Acid

登记号

• CAS号: 65445-62-7
• PubChem SID: 164231401
• PubChem CID: 125208

理论计算性质

• Acid pKa: 4.1016836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1931204
• LogD (pH = 7.4): -2.8616736
• Log P: -0.01276341
• 摩尔折射率: 38.2784 cm^3
• 极化性: 14.189364 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N532000

A major urinary metabolite of N-nitrosoguvacoline (N527625) and N-nitrosoguvacine, found in cigarette tobacco.

参考文献

• Ernst, H., et al.: Carcinogenesis, 8, 1843 (1987)