2-[(2H3)methylamino]-1-phenylbutan-1-one hydrochloride

• ChemBase编号: 163102
• 分子式: C11H16ClNO
• 平均质量: 213.70384
• 单一同位素质量: 213.09204182
• SMILES: c1cccc(c1)C(=O)C(CC)NC.Cl
• Canonical SMILES: CCC(C(=O)c1ccccc1)NC.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-3-10(12-2)11(13)9-7-5-4-6-8-9;/h4-8,10,12H,3H2,1-2H3;1H
• InChIKey: WJQBARDMJLAIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₃)methylamino]-1-phenylbutan-1-one hydrochloride
• IUPAC传统名: 2-[(^2H₃)methylamino]-1-phenylbutan-1-one hydrochloride
• 别名: 2-(Methyl-d3-amino)-1-phenyl-1-butanone Hydrochloride; α-(Methyl-d3)aminobutyrophenone Hydrochloride; Buphedrone-d3 Hydrochloride

登记号

• PubChem SID: 162257237
• PubChem CID: 71314300

理论计算性质

• Acid pKa: 19.14724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44330594
• LogD (pH = 7.4): 1.2873534
• Log P: 2.1306305
• 摩尔折射率: 53.613 cm^3
• 极化性: 21.131063 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B689602

A labelled cathinone derivative that acts as a stimulant. It is similar in structure as well as effects to Methcathinone (M225925). Controlled Substance.

参考文献

• Nycz, J.E. et al.: J. Mol. Struct., 1002, 10 (2011)