[(pyridin-2-yl)carbamoyl]formic acid

• ChemBase编号: 177200
• 分子式: C7H6N2O3
• 平均质量: 166.13414
• 单一同位素质量: 166.03784206
• SMILES: c1cnc(cc1)NC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1ccccn1
• InChI: InChI=1S/C7H6N2O3/c10-6(7(11)12)9-5-3-1-2-4-8-5/h1-4H,(H,11,12)(H,8,9,10)
• InChIKey: RQLBRIIHVJSCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(pyridin-2-yl)carbamoyl]formic acid
• IUPAC传统名: [(pyridin-2-yl)carbamoyl]formic acid
• 别名: 2-Oxo-2-(2-pyridinylamino)acetic Acid; Oxo(2-pyridinylamino) Acetic Acid; N-(2-Pyridyl)oxamic Acid

登记号

• CAS号: 13120-39-3
• PubChem SID: 164233110
• PubChem CID: 555963

理论计算性质

• Acid pKa: 1.9445422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3160465
• LogD (pH = 7.4): -2.962044
• Log P: -0.98360986
• 摩尔折射率: 40.8725 cm^3
• 极化性: 14.942247 Å^3
• 极化表面积: 79.29 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 - P995700

A metabolite of Tenoxicam (T019500). A degradation product and pathway of Lornoxicam.

参考文献

• Tsuchiya, S., et al.: Cancer Res., 42, 1530 (1982)
• Talanian, R., et al.: J. Med. Chem., 43, 3351 (1982)
• Fuentes-Prior, P., et al.: Biochem. J., 384, 201 (1982)
• Han, Y., et al.: Bioorg. Med. Chem. Lett., 15, 1173 (1982)