methyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate hydrochloride

• ChemBase编号: 800339
• 分子式: C11H15ClN2O2
• 平均质量: 242.702
• 单一同位素质量: 242.08220541
• SMILES: Cl.C(C(=O)OC)c1ccc2c(n1)NCCC2
• Canonical SMILES: COC(=O)Cc1ccc2c(n1)NCCC2.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c1-15-10(14)7-9-5-4-8-3-2-6-12-11(8)13-9;/h4-5H,2-3,6-7H2,1H3,(H,12,13);1H
• InChIKey: JHWBGKHBEKOBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate hydrochloride
• IUPAC传统名: methyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate hydrochloride
• 别名: (5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-acetic acid methyl ester hydrochloride

理论计算性质

• Log P: 1.4767588
• 摩尔折射率: 58.0237 cm^3
• 极化性: 21.586964 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6920668
• LogD (pH = 7.4): 1.4482243

分子性质

产品相关信息

• 纯度: 97%