2-amino(2H4)benzoic acid

• ChemBase编号: 160731
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: c1ccc(c(c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccccc1N
• InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
• InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino(^2H₄)benzoic acid
• IUPAC传统名: 2-amino(^2H₄)benzoic acid
• 别名: 2-Aminobenzoic Acid-d4; Anthranilic Acid-d4

登记号

• CAS号: 60124-83-6
• PubChem SID: 162254866
• PubChem CID: 57607877

理论计算性质

• Acid pKa: 4.8926735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60402405
• LogD (pH = 7.4): -1.1480052
• Log P: 1.4519027
• 摩尔折射率: 38.0146 cm^3
• 极化性: 13.829278 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A679222

Labelled analogue of Anthranilic Acid is used in the synthesis of labeled drugs of abuse for use as internal standards in quantification. Labelled Anthranilic Acid is also used in the quantitative profiling of tryptophan metabolites.

参考文献

• Fentiman, A.F.Jr. et al.: J. Lab. Comp. Radiopharm., 12, 69 (1976)
• Zhu, W. et al.: Anal. Bioanal. Chem., 401, 3249 (1976)