ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride

• ChemBase编号: 801032
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: Cl.c1cc2c(cc1O)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)O.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-10-4-3-9(14)7-8(10)5-6-13-11;/h3-4,7,11,13-14H,2,5-6H2,1H3;1H
• InChIKey: PMQLEMKSBRHVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• IUPAC传统名: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• 别名: 6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid ethyl ester hydrochloride

登记号

• CAS号: 128073-50-7

理论计算性质

• Acid pKa: 9.546963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.173884
• LogD (pH = 7.4): 1.4523991
• Log P: 1.4605595
• 摩尔折射率: 59.9441 cm^3
• 极化性: 23.466904 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: 97%