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

• ChemBase编号: 163052
• 分子式: C9H13BrClNO2
• 平均质量: 282.56202
• 单一同位素质量: 280.98181834
• SMILES: c1(cccc(c1Br)[C@H](CNC)O)O.Cl
• Canonical SMILES: CNC[C@@H](c1cccc(c1Br)O)O.Cl
• InChI: InChI=1S/C9H12BrNO2.ClH/c1-11-5-8(13)6-3-2-4-7(12)9(6)10;/h2-4,8,11-13H,5H2,1H3;1H/t8-;/m0./s1
• InChIKey: IWEQEFFVTALJTD-QRPNPIFTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162257187
• PubChem CID: 71314278

理论计算性质

• Acid pKa: 7.8141055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.592715
• LogD (pH = 7.4): -0.14488919
• Log P: 0.26240864
• 摩尔折射率: 54.8722 cm^3
• 极化性: 21.43522 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 - B686815

2-Bromophenylephrine is the racemic 2-brominated analogue of the α-adrenergic agonist, Phenylephrine (P320640).