3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid

• ChemBase编号: 160007
• 分子式: C11H11I3N2O5
• 平均质量: 631.92885
• 单一同位素质量: 631.78021546
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(CO)O)I)N)I)C(=O)O
• Canonical SMILES: OCC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)O
• InChI: InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)
• InChIKey: URFBLIYCWAORDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid
• IUPAC传统名: 3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid
• 别名: 3-Amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid; 5-Amino-N-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide Acid

登记号

• CAS号: 111453-32-8
• PubChem SID: 162254142
• PubChem CID: 11828334

理论计算性质

• Acid pKa: 2.9899545
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.1314156
• LogD (pH = 7.4): -2.1334517
• Log P: 1.3426156
• 摩尔折射率: 104.332 cm^3
• 极化性: 40.081215 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A604865

Intermediate in the preparation of Iopromide.