1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide

• ChemBase编号: 161985
• 分子式: C14H19N3O8
• 平均质量: 357.31596
• 单一同位素质量: 357.11721458
• SMILES: c1c(cc(cc1C(=O)NCC(CO)O)C(=O)NCC(CO)O)[N+](=O)[O-]
• Canonical SMILES: OCC(CNC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)NCC(CO)O)O
• InChI: InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23)
• InChIKey: LJEBHEAPZMNBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide
• IUPAC传统名: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide
• 别名: N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide; N,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide

登记号

• CAS号: 76820-34-3
• PubChem SID: 162256120
• PubChem CID: 11783255

理论计算性质

• Acid pKa: 12.912504
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.5790114
• LogD (pH = 7.4): -2.5790124
• Log P: -2.5790112
• 摩尔折射率: 85.8425 cm^3
• 极化性: 31.732048 Å^3
• 极化表面积: 184.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B426600

N,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide is used in the preparation of X-ray contrast agents.

参考文献

• Haavaldsen, J. et al.: Acta Pharmac. Sue., 20, 219 (1983)