methyl 6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridine-3-carboxylate

• ChemBase编号: 159036
• 分子式: C12H15NO5
• 平均质量: 253.2512
• 单一同位素质量: 253.09502259
• SMILES: c1(c(ncc(c1OC)C(=O)OC)COC(=O)C)C
• Canonical SMILES: COC(=O)c1cnc(c(c1OC)C)COC(=O)C
• InChI: InChI=1S/C12H15NO5/c1-7-10(6-18-8(2)14)13-5-9(11(7)16-3)12(15)17-4/h5H,6H2,1-4H3
• InChIKey: PPBFZGYXTILFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridine-3-carboxylate
• 别名: Methyl 6-(Acetoxymethyl)-4-methoxy-5-methyl-3-pyridinecarboxylate; 6-(Acetoxymethyl)-4-methoxy-5-methyl-3-pyridinecarboxylic Acid Methyl Ester; 6-(Acetoxymethyl)-4-methoxy-5-methyl Nicotinic Acid Methyl Ester

登记号

• PubChem SID: 162253171
• PubChem CID: 68791157

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85390794
• LogD (pH = 7.4): 0.86984074
• Log P: 0.870048
• 摩尔折射率: 62.876 cm^3
• 极化性: 24.514822 Å^3
• 极化表面积: 74.72 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
• 外观: Yellow Liquid

详细说明

Toronto Research Chemicals - A167525

Omeprazole intermediate.