2-[(tert-butoxy)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 810478
• 分子式: C17H23NO6
• 平均质量: 337.36762
• 单一同位素质量: 337.15253746
• SMILES: c1(cc2c(cc1OC)CC(N(C2)C(=O)OC(C)(C)C)C(=O)O)OC
• Canonical SMILES: COc1cc2CC(C(=O)O)N(Cc2cc1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-9-11-8-14(23-5)13(22-4)7-10(11)6-12(18)15(19)20/h7-8,12H,6,9H2,1-5H3,(H,19,20)
• InChIKey: MIOJLRHSUVTZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-2,3-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER

登记号

• CAS号: 317806-26-1

理论计算性质

• Acid pKa: 3.5927596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3269319
• LogD (pH = 7.4): -1.1162791
• Log P: 2.2292733
• 摩尔折射率: 86.367 cm^3
• 极化性: 33.699425 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%