methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase编号: 28470
• 分子式: C13H18ClNO4
• 平均质量: 287.73932
• 单一同位素质量: 287.09243574
• SMILES: C1NC(Cc2cc(c(cc12)OC)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1NCc2c(C1)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C13H17NO4.ClH/c1-16-11-5-8-4-10(13(15)18-3)14-7-9(8)6-12(11)17-2;/h5-6,10,14H,4,7H2,1-3H3;1H
• InChIKey: ZSBSOZGGWBVSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC传统名: methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• 别名: Methyl 6,7-dimethoxy-1,2,3,4-tetra-hydroisoquinoline-3-carboxylate hydrochloride

登记号

• MDL号: MFCD08594063
• PubChem SID: 160991777
• PubChem CID: 17149307

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8773322
• LogD (pH = 7.4): 1.088492
• Log P: 1.0919743
• 摩尔折射率: 66.141 cm^3
• 极化性: 26.148722 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false