4-iodo-2-nitrobenzoic acid

• ChemBase编号: 171688
• 分子式: C7H4INO4
• 平均质量: 293.01543
• 单一同位素质量: 292.91850561
• SMILES: c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])I
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4INO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
• InChIKey: IZBFYNYRKIUGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-2-nitrobenzoic acid
• IUPAC传统名: 4-iodo-2-nitrobenzoic acid
• 别名: 4-Iodo-2-nitrobenzoic Acid

登记号

• CAS号: 116529-62-5
• PubChem SID: 164227598
• PubChem CID: 18919883

理论计算性质

• Acid pKa: 2.284341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54429233
• LogD (pH = 7.4): -1.0185957
• Log P: 2.4997573
• 摩尔折射率: 54.0014 cm^3
• 极化性: 20.128193 Å^3
• 极化表面积: 83.12 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 - I715600

4-Iodo-2-nitrobenzoic acid is used in the preparation of aromatic amide derivatives as ACC inhibitor.

参考文献

• Asakawa, H., et al.: Chem. Pharm. Bull, 27, 1287 (1979)