2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-13C3)propanedioic acid

• ChemBase编号: 166685
• 分子式: C19H20N2O6
• 平均质量: 375.34986451
• 单一同位素质量: 375.14220088
• SMILES: c1c(ccc(c1)Cn1c(cnc1CCCC)C=[13C]([13C](=O)O)[13C](=O)O)C(=O)O
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)C=[13C]([13C](=O)O)[13C](=O)O
• InChI: InChI=1S/C19H20N2O6/c1-2-3-4-16-20-10-14(9-15(18(24)25)19(26)27)21(16)11-12-5-7-13(8-6-12)17(22)23/h5-10H,2-4,11H2,1H3,(H,22,23)(H,24,25)(H,26,27)/i15+1,18+1,19+1
• InChIKey: IGNRJIWLJYGTJZ-QAJMAZIPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-^1^3C₃)propanedioic acid
• IUPAC传统名: 2-({2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl}methylidene)(1,2,3-^1^3C₃)propanedioic acid
• 别名: 2-[[2-Butyl-1-[[4-(carboxyphenyl)]methyl]-1H-imidazol-5-yl]methylene]propanedioic Acid-13C3; 4-[[2-Butyl-5-(2,2-dicarboxyvinyl)-1H-imidazol-1yl)methylbenzoic Acid-13C3; Des[2-(2-thienylmethyl)] Eprosartan-2-carboxylic Acid-13C3

登记号

• CAS号: 1346598-85-3
• PubChem SID: 162260818
• PubChem CID: 71315825

理论计算性质

• Acid pKa: 2.6118703
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5479597
• LogD (pH = 7.4): -5.383906
• Log P: 1.5510782
• 摩尔折射率: 97.0016 cm^3
• 极化性: 36.431553 Å^3
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D297472

Labelled Eprosartan (E590100) impurity.