methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate hydrochloride

• ChemBase编号: 233297
• 分子式: C14H20ClNO4
• 平均质量: 301.7659
• 单一同位素质量: 301.10808581
• SMILES: c12C(CC(=O)OC)NCCc2cc(c(c1)OC)OC.Cl
• Canonical SMILES: COC(=O)CC1NCCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-17-12-6-9-4-5-15-11(8-14(16)19-3)10(9)7-13(12)18-2;/h6-7,11,15H,4-5,8H2,1-3H3;1H
• InChIKey: SEDWDGKSQQQPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate hydrochloride
• IUPAC传统名: methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate hydrochloride
• 别名: methyl (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate hydrochloride

登记号

• MDL号: MFCD08447217
• PubChem SID: 164289207
• PubChem CID: 20847993

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3889323
• LogD (pH = 7.4): 0.34242225
• Log P: 1.1767977
• 摩尔折射率: 70.7653 cm^3
• 极化性: 27.909592 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 211°C
• 疏水性(logP): 1.472

产品相关信息

• 纯度: 95%
• 成盐信息: HCl