3-acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid

• ChemBase编号: 171728
• 分子式: C12H11I3N2O5
• 平均质量: 643.93955
• 单一同位素质量: 643.78021546
• SMILES: c1(c(c(c(c(c1C(=O)NCCO)I)NC(=O)C)I)C(=O)O)I
• Canonical SMILES: OCCNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
• InChI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: OLAOYPRJVHUHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
• IUPAC传统名: 3-acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
• 别名: 3-(Acetylamino)-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodobenzoic Acid; 3-Acetamido-2,4,6-triiodo-(N-β-hydroxyethyl)isophthalic Acid Monoamide; AG 58107; Ioxitalamate; Ioxitalamic Acid

登记号

• CAS号: 28179-44-4
• PubChem SID: 164227638
• PubChem CID: 34536

理论计算性质

• Acid pKa: 2.1322918
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1007146
• LogD (pH = 7.4): -1.4820322
• Log P: 2.0395868
• 摩尔折射率: 108.5321 cm^3
• 极化性: 41.3112 Å^3
• 极化表面积: 115.73 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

• 溶解度: Methanol
• 外观: Pale Yellow Solid
• 熔点: >236°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I738100

A substituted 2,4,6-triiodobenzoic acid, an excellent contrast media for ventriculography, radiculography, lumbar myelography and x-rays of the cardiovascular system.

参考文献

• Frocrain, L., et al.: Radiology, 170, 531 (1989)
• van Waes, P.F., et al.: Eur. J. Radiology, 9,179 (1989)