4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)-2-methoxyphenol

• ChemBase编号: 173473
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: c1(c(ccc(c1)C(O)CNC(C)(C)C)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)17-4/h5-7,11,14-16H,8H2,1-4H3
• InChIKey: WVGNWNYBARIPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-methoxyphenol
• IUPAC传统名: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-methoxyphenol
• 别名: α-[[(1,1-Dimethylethyl-d9)amino]methyl]-4-hydroxy-3-methoxybenzenemethanol; N-(tert-Butyl-d9)metarterenol; (+/-)-[(tert-Butyl-d9)amino]methyl]-3-methoxy-4- hydroxybenzyl Αlcohol; 3-O-Methyl Colterol-d9

登记号

• CAS号: 1346599-83-4
• PubChem SID: 164229383
• PubChem CID: 71750256

理论计算性质

• Acid pKa: 10.141636
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6952467
• LogD (pH = 7.4): -0.6999325
• Log P: 0.99020684
• 摩尔折射率: 67.5182 cm^3
• 极化性: 26.638765 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 140-143°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M294572

A labelled metabolite of Bitolterol, a new bronchodilator.

参考文献

• Shargel, L., et al.: Drug Metab. Dispos., 4, 72 (1976)