2-hydroxy-4-methyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase编号: 813932
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: C1Cc2c(C(=O)C1)c(cc(n2)O)C
• Canonical SMILES: Oc1cc(C)c2c(n1)CCCC2=O
• InChI: InChI=1S/C10H11NO2/c1-6-5-9(13)11-7-3-2-4-8(12)10(6)7/h5H,2-4H2,1H3,(H,11,13)
• InChIKey: XPZFYNGHMRAKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC传统名: 2-hydroxy-4-methyl-7,8-dihydro-6H-quinolin-5-one
• 别名: 2-hydroxy-4-methyl-7,8-dihydroquinolin-5(6H)-one

登记号

• CAS号: 29707-35-5

理论计算性质

• Acid pKa: 9.659168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7415994
• LogD (pH = 7.4): 1.7393271
• Log P: 1.7416818
• 摩尔折射率: 49.0816 cm^3
• 极化性: 18.49903 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%