1-oxo-1-phenylpropan-2-yl 4-aminobenzoate

• ChemBase ID: 56140
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(ccc(cc1)C(=O)OC(C(=O)c1ccccc1)C)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C16H15NO3/c1-11(15(18)12-5-3-2-4-6-12)20-16(19)13-7-9-14(17)10-8-13/h2-11H,17H2,1H3
• InChIKey: ZCEZRWHJATUUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1-phenylpropan-2-yl 4-aminobenzoate
• IUPAC Traditional name: 1-oxo-1-phenylpropan-2-yl 4-aminobenzoate
• Synonyms: 1-Methyl-2-oxo-2-phenylethyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD12197708
• PubChem SID: 162060903
• PubChem CID: 46779162

CALCULATED PROPERTIES

• Acid pKa: 13.930742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9482071
• LogD (pH = 7.4): 2.948776
• Log P: 2.9487834
• Molar Refractivity: 77.1793 cm^3
• Polarizability: 29.21346 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false