ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate

• ChemBase编号: 811015
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c1cc2c(cc1O)CCC(N2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(N1)ccc(c2)O
• InChI: InChI=1S/C12H15NO3/c1-2-16-12(15)11-5-3-8-7-9(14)4-6-10(8)13-11/h4,6-7,11,13-14H,2-3,5H2,1H3
• InChIKey: SSMIKACJQAULJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
• 别名: 6-HYDROXY-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• Acid pKa: 10.247007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8188857
• LogD (pH = 7.4): 1.8189342
• Log P: 1.8195574
• 摩尔折射率: 61.4909 cm^3
• 极化性: 23.167707 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%