3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 1528
• 分子式: C10H9NO3
• 平均质量: 191.18336
• 单一同位素质量: 191.05824315
• SMILES: c1c2c(c(c(c(=O)n2C)O)O)ccc1
• Canonical SMILES: Oc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
• InChIKey: BDLJEQMXDNMETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3,4-dihydroxy-1-methylquinolin-2-one
• 别名: 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

登记号

• PubChem SID: 46506824; 160964985
• PubChem CID: 54695768; 657135

理论计算性质

JChem

• Acid pKa: 6.0942755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3624065
• LogD (pH = 7.4): -0.86277264
• Log P: 0.46083716
• 摩尔折射率: 52.2548 cm^3
• 极化性: 19.242659 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.15
• 溶解度: 1.36e+01 g/l

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds

详细说明

DrugBank - DB01754

Drug information: experimental