[2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate

• ChemBase ID: 166754
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c1(ccc(cc1COC(=O)C)C(=O)CN(C(C)(C)C)Cc1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)CN(C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H29NO5/c1-17(26)29-16-21-13-20(11-12-23(21)30-18(2)27)22(28)15-25(24(3,4)5)14-19-9-7-6-8-10-19/h6-13H,14-16H2,1-5H3
• InChIKey: NCQOUEUIEVCLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate
• IUPAC Traditional name: [2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate
• Synonyms: 2-[(1,1-Dimethylethyl)benzylamino]-1-[4-acetoxy-3-(acetoxymethyl)phenyl]ethanone; Di-O-acetyl N-Benzyl Salbutamon

Database IDs

• PubChem SID: 162260887
• PubChem CID: 188203

CALCULATED PROPERTIES

• Acid pKa: 16.980804
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2964908
• LogD (pH = 7.4): 3.0030143
• Log P: 3.481861
• Molar Refractivity: 115.4078 cm^3
• Polarizability: 45.0972 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Tetrahydrofuran
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D309280

Protected Albuterol (A514500) impurity.