1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethan-1-ol

• ChemBase编号: 161387
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(ccc(cc1CO)C(O)CNC(C)(C)C)OCc1ccccc1
• Canonical SMILES: OCc1cc(ccc1OCc1ccccc1)C(CNC(C)(C)C)O
• InChI: InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3
• InChIKey: ICDQPCBDGAHBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethan-1-ol
• IUPAC传统名: 1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethanol
• 别名: α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol; 1-(4-Benzyloxy-3-hydroxymethyl-phenyl)-2-(tert-butylamino)ethanol; Rosiglitazone Impurity I (Pharmeuropa); 4-Benzyl Albuterol

登记号

• CAS号: 56796-66-8
• PubChem SID: 162255522
• PubChem CID: 92535

理论计算性质

• Acid pKa: 13.988996
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43833828
• LogD (pH = 7.4): 0.5313077
• Log P: 2.7546713
• 摩尔折射率: 96.9658 cm^3
• 极化性: 38.089493 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B224750

It is used as the Salbutamol precursor. Impurity of Rosiglitazone Maleate Imp A (Pharmeuropa).

参考文献

• Farmer, J. B., et al.: J. Pharm. Pharmacol., 22, 46 (1970)
• Hartley, D., et al.: J. Med. Chem., 13, 674 (1970)