4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

• ChemBase编号: 167488
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1c(cc2c(c1)n(c(n2)CCCC(=O)O)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)O)CCO
• InChI: InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
• InChIKey: XQMDIDKYVZPCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
• IUPAC传统名: 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoic acid
• 别名: 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic Acid; Dihydroxy Bendamustine

登记号

• CAS号: 109882-30-6
• PubChem SID: 162261621
• PubChem CID: 13755672

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9783764
• LogD (pH = 7.4): -1.7640005
• Log P: -1.0442375
• 摩尔折射率: 86.8134 cm^3
• 极化性: 34.03104 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 4.376557

详细说明

Toronto Research Chemicals - D446565

Dihydroxy Bendamustine is an impurity of Bendamustine (B132500).

参考文献

• Watson, E., et al.: J. Pharm. Sci., 74, 1283 (1985)
• Teichert, J., et al.: Cancer Chemother. Pharmacol., 59, 759 (1985)