2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 164687
• 分子式: C13H19ClN2OSi
• 平均质量: 282.84126
• 单一同位素质量: 282.09551745
• SMILES: c1ccc2c(c1)nc(n2COCC[Si](C)(C)C)Cl
• Canonical SMILES: Clc1nc2c(n1COCC[Si](C)(C)C)cccc2
• InChI: InChI=1S/C13H19ClN2OSi/c1-18(2,3)9-8-17-10-16-12-7-5-4-6-11(12)15-13(16)14/h4-7H,8-10H2,1-3H3
• InChIKey: MTBFHRDRUBNDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1,3-benzodiazole
• 别名: 2-Chloro-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-benzimidazole; 2-Chloro-1-[[2-(trimethylsilanyl)ethoxy]methyl]-benzimidazole

登记号

• CAS号: 841200-42-8
• PubChem SID: 162258822
• PubChem CID: 59752898

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.635969
• LogD (pH = 7.4): 4.637086
• Log P: 4.6371
• 摩尔折射率: 71.1747 cm^3
• 极化性: 31.269701 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - C422240

Intermediate in the preparation of Rabeprazole (R070500) impurities.