4-bromo-3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride

• ChemBase编号: 163054
• 分子式: C9H13BrClNO2
• 平均质量: 282.56202
• 单一同位素质量: 280.98181834
• SMILES: c1(ccc(c(c1)C(CNC)O)Br)O.Cl
• Canonical SMILES: CNCC(c1cc(O)ccc1Br)O.Cl
• InChI: InChI=1S/C9H12BrNO2.ClH/c1-11-5-9(13)7-4-6(12)2-3-8(7)10;/h2-4,9,11-13H,5H2,1H3;1H
• InChIKey: VITXUJKAFSLXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride
• IUPAC传统名: 4-bromo-3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride
• 别名: 6-Bromo-3-hydroxy-α-[(methylamino)methyl]benzenemethanol Hydrochloride; 6-Bromophenylephrine Hydrochloride; rac 6-Bromo Phenylephrine Hydrochloride

登记号

• PubChem SID: 162257189
• PubChem CID: 71314281

理论计算性质

• Acid pKa: 8.747408
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7490001
• LogD (pH = 7.4): -0.44858053
• Log P: 0.6226713
• 摩尔折射率: 54.8722 cm^3
• 极化性: 21.428022 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B686825

6-Bromophenylephrine is the racemic 6-brominated analogue of the α-Adrenergic agonist, Phenylephrine (P320640).