2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole

• ChemBase编号: 166358
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)[N+](=O)[O-])C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cc1ncc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C16H16N4O5S/c1-9-7-17-14(10(2)15(9)20(21)22)8-26(23,24)16-18-12-5-4-11(25-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,18,19)
• InChIKey: MNPWGADZIZGHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole
• 别名: 5-Methoxy-2-{[(4-nitro-3,5-dimethyl-pyridine-2-yl)methyl]sulfonyl}-1H-benzimidazo-le; 4-Desmethoxy-4-nitro Omeprazole Sulfone

登记号

• CAS号: 1076199-93-3
• PubChem SID: 162260491
• PubChem CID: 29977376

理论计算性质

• Acid pKa: 6.6507354
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.612145
• LogD (pH = 7.4): 2.0449452
• Log P: 2.6380584
• 摩尔折射率: 94.0002 cm^3
• 极化性: 37.31144 Å^3
• 极化表面积: 130.76 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 89-93°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D290515

Impurity B from the synthesis of Omeprazole.