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

• ChemBase编号: 163855
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: c1(c(ccc(c1)C(O)CNC(C)(C)C)O)O
• Canonical SMILES: OC(c1ccc(c(c1)O)O)CNC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
• InChIKey: PHSMOUBHYUFTDM-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)benzene-1,2-diol
• IUPAC传统名: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)benzene-1,2-diol
• 别名: dl-1-(3,4-Dihydroxyphenyl)-2-tert-butylaminoethanol-d9; dl-N-tert-Butylnorepinephrine-d9; Colterol-d9; 4-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,2-benzenediol-d9; (+/-)-α-[(tert-Butylamino)methyl]-3,4-dihydroxy-benzyl Alcohol-d9; (+/-)-N-t-Butylnoradrenaline-d9; (+/-)-tert-Butyl Noradrenaline-d9

登记号

• CAS号: 1346598-08-0
• PubChem SID: 162257990
• PubChem CID: 71314580

理论计算性质

• Acid pKa: 9.886488
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8311591
• LogD (pH = 7.4): -0.778624
• Log P: 0.46289223
• 摩尔折射率: 63.0359 cm^3
• 极化性: 24.727076 Å^3
• 极化表面积: 72.72 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: Methanol
• 外观: Brown Solid
• 熔点: 57-60°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C215852

Colterol-d9 is abelled β-Adrenergic agonist and a labelled metabolite of Bitolterol.

参考文献

• Kusayama, T., et al.: Biol. Pharm. Bull.,17, 1023 (1994)
• Zhao, Y., et al.: Eur. J. Med. Chem., 38, 939 (1994)