{[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate

• ChemBase编号: 159393
• 分子式: C12H6Cl2I3NO5
• 平均质量: 695.79915
• 单一同位素质量: 694.67572166
• SMILES: c1(c(c(c(c(c1I)C(=O)Cl)I)NC(=O)COC(=O)C)I)C(=O)Cl
• Canonical SMILES: CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I
• InChI: InChI=1S/C12H6Cl2I3NO5/c1-3(19)23-2-4(20)18-10-8(16)5(11(13)21)7(15)6(9(10)17)12(14)22/h2H2,1H3,(H,18,20)
• InChIKey: PQZLQOGLMSANKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate
• IUPAC传统名: {[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate
• 别名: 5-[[(Acetyloxy)acetyl]amino]-2,4,6-triiodo-1,3-benzenedicarbonyl Dichloride; 5-[[2-(Acetyloxy)acetyl]amino]-2,4,6-triiodo-1,3-benzenedicarbonyl Dichloride

登记号

• CAS号: 78314-12-2
• PubChem SID: 162253528
• PubChem CID: 12943191

理论计算性质

• Acid pKa: 11.1130085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.003491
• LogD (pH = 7.4): 4.0034122
• Log P: 4.003492
• 摩尔折射率: 114.0916 cm^3
• 极化性: 44.01146 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform

详细说明

Toronto Research Chemicals - A187315

Intermediate in the production of contrast agents for X-ray imaging.