methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate

• ChemBase编号: 796316
• 分子式: C11H11NO3S
• 平均质量: 237.27494
• 单一同位素质量: 237.04596422
• SMILES: c12SN(C(=C(c1cccc2)O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(O)c2c(SN1C)cccc2
• InChI: InChI=1S/C11H11NO3S/c1-12-9(11(14)15-2)10(13)7-5-3-4-6-8(7)16-12/h3-6,13H,1-2H3
• InChIKey: HCBYBSNVNNNJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate
• IUPAC传统名: methyl 4-hydroxy-2-methyl-1,2-benzothiazine-3-carboxylate
• 别名: 2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic Methyl ester-1,1-dioxide

登记号

• CAS号: 35511-15-0

理论计算性质

• Acid pKa: 6.0160103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0785465
• LogD (pH = 7.4): -0.1923814
• Log P: 1.1938887
• 摩尔折射率: 62.4929 cm^3
• 极化性: 24.200718 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%