2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 166365
• 分子式: C14H12ClN3S
• 平均质量: 289.78318
• 单一同位素质量: 289.04404608
• SMILES: c1cccc2c1[nH]c(n2)SCc1c(c(ccn1)Cl)C
• Canonical SMILES: Clc1ccnc(c1C)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: NKBICFMRRCFCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-[(4-Chloro-3-methyl-2-pyridinyl)methylthio]-1H-benzimidazole; 4-Desmethoxypropoxyl-4-chloro Rabeprazole Sulfide; 2-((4-choloro-3-methyl-2-pyridinylmethyl)thio)-1h-benzimidazole

登记号

• CAS号: 103312-62-5
• PubChem SID: 162260498
• PubChem CID: 11522109

理论计算性质

• Acid pKa: 10.421213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9393866
• LogD (pH = 7.4): 3.965666
• Log P: 3.9663758
• 摩尔折射率: 79.1278 cm^3
• 极化性: 31.880901 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

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

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - D290605

A process impurity of Rabeprazole (R070500).

参考文献

• Pingili, R.R., et al.: Pharmazie, 60, 814 (2005)