1-(3,4-dichlorophenyl)-2-{[2-methyl(2H6)propan-2-yl]amino}propan-1-one hydrochloride

• ChemBase编号: 163286
• 分子式: C13H18Cl3NO
• 平均质量: 310.64712
• 单一同位素质量: 309.04539724
• SMILES: C(C(=O)c1cc(c(cc1)Cl)Cl)(NC(C)(C)C)C.Cl
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)Cl)Cl)NC(C)(C)C.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9;/h5-8,16H,1-4H3;1H
• InChIKey: YFAPNLTUNVYSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-2-{[2-methyl(^2H₆)propan-2-yl]amino}propan-1-one hydrochloride
• IUPAC传统名: 1-(3,4-dichlorophenyl)-2-{[2-methyl(^2H₆)propan-2-yl]amino}propan-1-one hydrochloride
• 别名: 1-(3,4-Dichlorophenyl)-2-[[1,1-(dimethyl-d6)ethyl]amino]-1-propanone Hydrochloride; 2-(tert-Butylamino)-3',4'-dichloropropiophenone-d6 Hydrochloride

登记号

• PubChem SID: 162257421
• PubChem CID: 71314368

理论计算性质

• Acid pKa: 18.282778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2855116
• LogD (pH = 7.4): 3.015149
• Log P: 3.8701572
• 摩尔折射率: 72.5042 cm^3
• 极化性: 28.569283 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 - B690687

A labelled 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)