2-methyl-1,2,3,4-tetrahydroisoquinoline-4,6-diol

• ChemBase编号: 178347
• 分子式: C10H13NO2
• 平均质量: 179.21572
• 单一同位素质量: 179.09462866
• SMILES: c1(ccc2c(c1)C(CN(C2)C)O)O
• Canonical SMILES: CN1CC(O)c2c(C1)ccc(c2)O
• InChI: InChI=1S/C10H13NO2/c1-11-5-7-2-3-8(12)4-9(7)10(13)6-11/h2-4,10,12-13H,5-6H2,1H3
• InChIKey: GXNCQQCQUUCKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,2,3,4-tetrahydroisoquinoline-4,6-diol
• IUPAC传统名: 2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol
• 别名: 1,2,3,4-Tetrahydro-2-methyl-4,6-isoquinolinediol; 1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methylisoquinoline; 4,6-Dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinoline; 1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-isoquinoline

登记号

• CAS号: 23824-24-0
• PubChem SID: 164234257
• PubChem CID: 42158

理论计算性质

• Acid pKa: 9.323666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3405944
• LogD (pH = 7.4): 0.32304093
• Log P: 0.5694229
• 摩尔折射率: 51.0987 cm^3
• 极化性: 19.70261 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T293575

Product formed during the decomposition of Phenylephrine

参考文献

• Millard, B., et al.: J. Pharm. Pharmacol., 25, 24 (1973)