4-[1-hydroxy-2-(methylamino)(1,2-13C2)ethyl]phenol hydrochloride

• ChemBase编号: 177972
• 分子式: C9H14ClNO2
• 平均质量: 206.64467857
• 单一同位素质量: 206.07505094
• SMILES: c1c(ccc(c1)[13CH](O)[13CH2][15NH]C)O.Cl
• Canonical SMILES: C[15NH][13CH2][13CH](c1ccc(cc1)O)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-2-4-8(11)5-3-7;/h2-5,9-12H,6H2,1H3;1H/i6+1,9+1,10+1
• InChIKey: COTCEGYSNTWJQV-GMPMXYEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-hydroxy-2-(methylamino)(1,2-^1^3C₂)ethyl]phenol hydrochloride
• IUPAC传统名: 4-[1-hydroxy-2-(methylamino)(1,2-^1^3C₂)ethyl]phenol hydrochloride
• 别名: 4-Hydroxy-α-[(methylamino)methyl]benzenemethanol-13C2,15N; N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylamine-13C2,15N; dl-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol-13C2,15N; p-Hydroxy-α-[(methylamino)methyl]benzyl Alcohol-13C2,15N; NSC 166285-13C2,15N; (+/-)-N-Methyloctopamine-13C2,15N; Analeptin-13C2,15N; DL-Synephrine-13C2,15N; Ethaphene-13C2,15N; Synephrine-13C2,15N Hydrochloride Salt

登记号

• PubChem SID: 164233882
• PubChem CID: 71752281

理论计算性质

• Acid pKa: 9.755471
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5592577
• LogD (pH = 7.4): -1.3917326
• Log P: -0.0709516
• 摩尔折射率: 47.2494 cm^3
• 极化性: 18.594215 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

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off- White to Light Yellow Solid
• 熔点: 148-150°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S920002

A deuterated α-adrenergic receptor agonist, vasoconstrictor.