1-phenyl-1-(pyridin-2-yl)ethan-1-ol

• ChemBase编号: 176645
• 分子式: C13H13NO
• 平均质量: 199.24842
• 单一同位素质量: 199.09971404
• SMILES: c1cnc(cc1)C(c1ccccc1)(O)C
• Canonical SMILES: CC(c1ccccn1)(c1ccccc1)O
• InChI: InChI=1S/C13H13NO/c1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12/h2-10,15H,1H3
• InChIKey: JZSWVCNVNOZMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-1-(pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-phenyl-1-(pyridin-2-yl)ethanol
• 别名: α-Methyl-α-phenyl-2-pyridinemethanol; α-Methyl-α-pyridylbenzyl Alcohol; NSC 28862; 1-Phenyl-1-(2-pyridyl)ethanol

登记号

• CAS号: 19490-92-7
• PubChem SID: 164232555
• PubChem CID: 86883

理论计算性质

• Acid pKa: 12.976902
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2824335
• LogD (pH = 7.4): 2.2999418
• Log P: 2.3001711
• 摩尔折射率: 59.467 cm^3
• 极化性: 23.334692 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Orange Oil

详细说明

Toronto Research Chemicals - P336675

Doxylamine intermediate.

参考文献

• Rennison, D., et al.: Bioorg. Med. Chem., 15, 2963 (2007)