2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride

• ChemBase编号: 173708
• 分子式: C13H20ClNO
• 平均质量: 241.757
• 单一同位素质量: 241.12334195
• SMILES: Cl.c1cccc(c1)C(=O)C(CC)N(CC)C
• Canonical SMILES: CCC(C(=O)c1ccccc1)N(CC)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-4-12(14(3)5-2)13(15)11-9-7-6-8-10-11;/h6-10,12H,4-5H2,1-3H3;1H
• InChIKey: UEIAXASRTFISEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride
• 别名: 2-(N-Methyl-N-ethylamino)-1-phenyl-1-butanone Hydrochloride; N-Ethyl-buphedrone Hydrochloride; α-(N-Methyl-N-ethylamino)butyrophenone Hydrochloride

登记号

• PubChem SID: 164229618
• PubChem CID: 71750346

理论计算性质

• Acid pKa: 18.07868
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9436367
• LogD (pH = 7.4): 2.5525813
• Log P: 2.8704865
• 摩尔折射率: 63.6563 cm^3
• 极化性: 24.823368 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 131-133°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M304850

An N-ethylated analogue of Buphedrone (B689600).