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

• ChemBase编号: 811954
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1cc2c(cc1O)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1ccc(c2)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)
• InChIKey: KCDBTPOYUDNXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• 别名: 2-BOC-6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

登记号

• CAS号: 362492-00-0

理论计算性质

• Acid pKa: 3.6035578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3490728
• LogD (pH = 7.4): -1.10491
• Log P: 2.2410505
• 摩尔折射率: 75.4215 cm^3
• 极化性: 29.251242 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%