2-oxo-2-phenylethyl 4-aminobenzoate

• ChemBase ID: 113281
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(OCC(=O)c1ccccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)OCC(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10,16H2
• InChIKey: DCACVDCJUZSHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 4-aminobenzoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 4-aminobenzoate
• Synonyms: 4-Amino-benzoic acid 2-oxo-2-phenyl-ethyl ester

Database IDs

• MDL Number: MFCD00432455
• PubChem SID: 162098753
• PubChem CID: 781350

CALCULATED PROPERTIES

• Acid pKa: 13.716655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3794808
• LogD (pH = 7.4): 2.3800123
• Log P: 2.3800192
• Molar Refractivity: 72.6854 cm^3
• Polarizability: 27.372778 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.518

Product Information

• Purity: 95+%