1-(4-ethylphenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase编号: 168542
• 分子式: C12H18ClNO
• 平均质量: 227.73042
• 单一同位素质量: 227.10769188
• SMILES: c1(ccc(cc1)C(=O)C(NC)C)CC.Cl
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)CC)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-4-10-5-7-11(8-6-10)12(14)9(2)13-3;/h5-9,13H,4H2,1-3H3;1H
• InChIKey: GGAVBQDFUOWSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC传统名: 1-(4-ethylphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• 别名: 1-(4-Ethylphenyl)-2-[(methyl-d3)amino]-1-propanone Hydrochloride; 4-Ethylmethcathinone-d3 Hydrochloride; 4-Ethyl Methcathinone-d3 Hydrochloride

登记号

• PubChem SID: 162262674
• PubChem CID: 71316577

理论计算性质

• Acid pKa: 18.646235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10118333
• LogD (pH = 7.4): 1.8353164
• Log P: 2.5660982
• 摩尔折射率: 58.7312 cm^3
• 极化性: 22.896452 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 - E922002

Labelled 4-Ethylmethcathinone. 4-Ethylmethcathinone is a potential psychotropic drug of the amphetamine and cathinone class. 4-Ethylmethcathinone is structurally related to Mephedrone (M224200), a designer drug and 4-methyl analogue of cathinone.