methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase编号: 120198
• 分子式: C12H16ClNO2
• 平均质量: 241.71394
• 单一同位素质量: 241.08695644
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C1Cc2ccccc2CN1C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15-2;/h3-6,11H,7-8H2,1-2H3;1H
• InChIKey: CDFDITDRYGFMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC传统名: methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate hydrochloride
• 别名: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

登记号

• PubChem SID: 162214551
• PubChem CID: 56763466

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8985955
• LogD (pH = 7.4): 1.754649
• Log P: 1.7903647
• 摩尔折射率: 58.5093 cm^3
• 极化性: 22.932482 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds