2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride

• ChemBase编号: 166074
• 分子式: C13H20ClNO
• 平均质量: 241.757
• 单一同位素质量: 241.12334195
• SMILES: c1ccccc1C(=O)C(NC(C)(C)C)C.Cl
• Canonical SMILES: CC(C(=O)c1ccccc1)NC(C)(C)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10(14-13(2,3)4)12(15)11-8-6-5-7-9-11;/h5-10,14H,1-4H3;1H
• InChIKey: OXZBSTLIANDWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride
• IUPAC传统名: 2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride
• 别名: 2-(tert-Butylamino)propiophenone Hydrochloride; Deschloro Bupropion Hydrochloride; 2-[(1,1-Dimethylethyl)amino]-1-phenyl-1-propanone Hydrochloride

登记号

• CAS号: 63199-74-6
• PubChem SID: 162260207
• PubChem CID: 3047298

理论计算性质

• Acid pKa: 18.436506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.004285418
• LogD (pH = 7.4): 1.7232434
• Log P: 2.662068
• 摩尔折射率: 62.8946 cm^3
• 极化性: 24.823397 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 - D288545

A deschloro analogue of the selective dopamine uptake inhibior Bupropion (B689625) with antidepressant-like activity.

参考文献

• Foley, K. et al.: Drug Dev. Res., 60, 252 (2003)