1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethan-1-one

• ChemBase编号: 159872
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1c(cc(c(c1)OCC(CNC(C)(C)C)O)C(=O)C)N
• Canonical SMILES: OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-10(18)13-7-11(16)5-6-14(13)20-9-12(19)8-17-15(2,3)4/h5-7,12,17,19H,8-9,16H2,1-4H3
• InChIKey: NDSFAFIRRXLJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethanone
• 别名: 1-[5-Amino-2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]ethanone; 5-Amino-2-(3-(tert-butylamino)-2-hydroxypropoxy)acetophenone

登记号

• CAS号: 56980-94-0
• PubChem SID: 162254007
• PubChem CID: 148785

理论计算性质

• Acid pKa: 14.075632
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6067328
• LogD (pH = 7.4): -1.6160626
• Log P: 0.6035174
• 摩尔折射率: 80.1169 cm^3
• 极化性: 30.91776 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow-Brown Solid

详细说明

Toronto Research Chemicals - A602100

Celiprolol intermediate.