3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid

• ChemBase编号: 174602
• 分子式: C12H11I3N2O4
• 平均质量: 627.94015
• 单一同位素质量: 627.78530084
• SMILES: c1(c(c(c(c(c1N(C)C(=O)C)I)C(=O)O)I)NC(=O)C)I
• Canonical SMILES: CC(=O)Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I
• InChI: InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
• InChIKey: GGGDNPWHMNJRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid
• IUPAC传统名: metrizoic acid
• 别名: 3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic Acid; 3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic Acid; 3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic Acid; Metrizoate; Metrizoic Acid

登记号

• CAS号: 1949-45-7
• PubChem SID: 164230512
• PubChem CID: 2528

理论计算性质

• Acid pKa: 2.1631553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3645847
• LogD (pH = 7.4): -0.7638918
• Log P: 2.757149
• 摩尔折射率: 106.2436 cm^3
• 极化性: 40.736084 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M338935

Diagnosis aid (radiopaque medium).

参考文献

• Pitre, F., et al.: Farmaco Ed. Sci., 17, 340 (1962)