2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one hydrochloride

• ChemBase编号: 163287
• 分子式: C13H18Cl3NO
• 平均质量: 310.64712
• 单一同位素质量: 309.04539724
• SMILES: C(C(=O)c1cc(cc(c1)Cl)Cl)(NC(C)(C)C)C.Cl
• Canonical SMILES: CC(C(=O)c1cc(Cl)cc(c1)Cl)NC(C)(C)C.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9;/h5-8,16H,1-4H3;1H
• InChIKey: QQTNAMMMXBOUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one hydrochloride
• IUPAC传统名: 2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one hydrochloride
• 别名: 1-(3,5-Dichlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone Hydrochloride; 2-(tert-Butylamino)-3',5'-dichloropropiophenone Hydrochloride

登记号

• PubChem SID: 162257422
• PubChem CID: 71314370

理论计算性质

• Acid pKa: 18.138792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3202515
• LogD (pH = 7.4): 3.0527375
• Log P: 3.8701572
• 摩尔折射率: 72.5042 cm^3
• 极化性: 28.539701 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 - B690690

An impurity of the Bupropion (B689625). It has inhibitory effect on monoamine uptake and antagonizes the effects of human α3β4*, α4β2, α4β4, and α1* nicotinic acetylcholine receptors (nAChRs)

参考文献

• Carroll, F.I. et al.: J. Med. Chem., 53, 2204 (2010)