1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde

• ChemBase编号: 162757
• 分子式: C15H16BrClN2O
• 平均质量: 355.65734
• 单一同位素质量: 354.01345282
• SMILES: c1cc(ccc1Cn1c(nc(c1C=O)Cl)CCCC)Br
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)Br)C=O)Cl
• InChI: InChI=1S/C15H16BrClN2O/c1-2-3-4-14-18-15(17)13(10-20)19(14)9-11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3
• InChIKey: DCAOUKIOMHLRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 3-[(4-bromophenyl)methyl]-2-butyl-5-chloroimidazole-4-carbaldehyde
• 别名: 1-[(4-Bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carboxaldehyde; N-(4-Bromobenzyl)-2-butyl-4-chloro-1H-imidazole-5-carboxyaldehyde

登记号

• CAS号: 143722-29-6
• PubChem SID: 162256892
• PubChem CID: 9950557

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7394114
• LogD (pH = 7.4): 4.741119
• Log P: 4.741141
• 摩尔折射率: 86.7421 cm^3
• 极化性: 32.445263 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B680195

Intermediate in the production of Sartan derivatives