2-(ethylamino)-1-(4-methylphenyl)propan-1-one hydrochloride

• ChemBase编号: 168223
• 分子式: C12H18ClNO
• 平均质量: 227.73042
• 单一同位素质量: 227.10769188
• SMILES: c1cc(ccc1C(=O)C(C)NCC)C.Cl
• Canonical SMILES: CCNC(C(=O)c1ccc(cc1)C)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11;/h5-8,10,13H,4H2,1-3H3;1H
• InChIKey: RQTXXFLUWZXGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-1-(4-methylphenyl)propan-1-one hydrochloride
• IUPAC传统名: 4-methylethcathinone hydrochloride
• 别名: 2-(Ethylamino)-1-(4-methylphenyl)-1-propanone Hydrochloride; 4-Methylethcathinone Hydrochloride; rac-N-Ethyl-4-methyl Cathinone Hydrochloride

登记号

• CAS号: 1266688-86-1
• PubChem SID: 162262355
• PubChem CID: 52988258

理论计算性质

• Acid pKa: 18.629927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.05684886
• LogD (pH = 7.4): 1.6764475
• Log P: 2.4783375
• 摩尔折射率: 58.8788 cm^3
• 极化性: 22.897295 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 - E679600

Cathinone (C225700) derivative.