2-(5-hydroxy-7,7-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-1-yl)acetic acid

• ChemBase编号: 114834
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c12n(c(=O)ccc1C(CC(C2)(C)C)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)ccc2c1CC(C)(C)CC2O
• InChI: InChI=1S/C13H17NO4/c1-13(2)5-9-8(10(15)6-13)3-4-11(16)14(9)7-12(17)18/h3-4,10,15H,5-7H2,1-2H3,(H,17,18)
• InChIKey: GNASMCDOTFNSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-7,7-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-1-yl)acetic acid
• IUPAC传统名: (5-hydroxy-7,7-dimethyl-2-oxo-6,8-dihydro-5H-quinolin-1-yl)acetic acid
• 别名: (5-Hydroxy-7,7-dimethyl-2-oxo-5,6,7,8-tetrahydroquinolin-1(2H)-yl)acetic acid

登记号

• MDL号: MFCD08692079
• PubChem SID: 162101285
• PubChem CID: 44891523

理论计算性质

• Acid pKa: 3.9925985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4930135
• LogD (pH = 7.4): -3.1397245
• Log P: 0.023575563
• 摩尔折射率: 66.9897 cm^3
• 极化性: 25.132187 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.049

产品相关信息

• 纯度: 95+%