6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase编号: 801033
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: c1cc2c(cc1O)CCNC2C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1ccc(c2)O
• InChI: InChI=1S/C10H11NO3/c12-7-1-2-8-6(5-7)3-4-11-9(8)10(13)14/h1-2,5,9,11-12H,3-4H2,(H,13,14)
• InChIKey: WQTOOVAQGWLHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC传统名: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• 别名: 6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid

登记号

• CAS号: 91523-50-1

理论计算性质

• Acid pKa: 1.3797272
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.513382
• LogD (pH = 7.4): -1.5219296
• Log P: -1.5133659
• 摩尔折射率: 50.4264 cm^3
• 极化性: 19.548985 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%