2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase编号: 166363
• 分子式: C14H12ClN3O2S
• 平均质量: 321.78198
• 单一同位素质量: 321.03387532
• SMILES: c1cccc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(ccn1)Cl)C
• Canonical SMILES: Clc1ccnc(c1C)CS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12ClN3O2S/c1-9-10(15)6-7-16-13(9)8-21(19,20)14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: ACKATQAAEKWYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• 别名: 2-[[(4-Chloro-3-methyl-2-pyridinyl)methyl]sulfonyl-1H-benzimidazole; 4-Desmethoxypropoxyl-4-chloro Rabeprazole Sulfone

登记号

• CAS号: 1159977-27-1
• PubChem SID: 162260496
• PubChem CID: 46781147

理论计算性质

• Acid pKa: 6.317365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.892802
• LogD (pH = 7.4): 2.2240615
• Log P: 2.946369
• 摩尔折射率: 79.9759 cm^3
• 极化性: 32.981884 Å^3
• 极化表面积: 75.71 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: Dichloromethane; DMSO; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - D290595

A process impurity of Rabeprazole (R070500).