2-(3-hydroxy-1-phenylpropyl)-4-methylphenol

• ChemBase编号: 170880
• 分子式: C16H18O2
• 平均质量: 242.31292
• 单一同位素质量: 242.13067982
• SMILES: c1cc(cc(c1O)C(CCO)c1ccccc1)C
• Canonical SMILES: OCCC(c1cc(C)ccc1O)c1ccccc1
• InChI: InChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3
• InChIKey: MJPIYYRDVSLOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxy-1-phenylpropyl)-4-methylphenol
• IUPAC传统名: 2-(3-hydroxy-1-phenylpropyl)-4-methylphenol
• 别名: 2-(3-Hydroxy-1-phenylpropyl)-4-methylphenol; 3-(2-Hydroxy-5-methylphenyl)-3-phenylpropanol; 2-Hydroxy-5-methyl-γ-phenylbenzenepropanol(Tolterodine Impurity)

登记号

• CAS号: 851789-43-0
• PubChem SID: 164226790
• PubChem CID: 11481905

理论计算性质

• Acid pKa: 10.608264
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5698018
• LogD (pH = 7.4): 3.5695376
• Log P: 3.5698051
• 摩尔折射率: 73.8956 cm^3
• 极化性: 28.37336 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 118-120°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H948185

Tolterodine (T535800) impurity. Used in the efficient synthesis of Tolterodine.

参考文献

• Gillberg, P., et al.: Eur. J. Pharmacol., 349, 285 (1998)
• Hirose, H., et al.: Eur. J. Pharmacol., 452, 245 (1998)