2-oxo-2-(4-phenylphenyl)ethyl 2-aminobenzoate

• ChemBase ID: 229707
• Molecular Formular: C21H17NO3
• Molecular Mass: 331.36458
• Monoisotopic Mass: 331.12084341
• SMILES: c1(C(=O)OCC(=O)c2ccc(cc2)c2ccccc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)COC(=O)c1ccccc1N
• InChI: InChI=1S/C21H17NO3/c22-19-9-5-4-8-18(19)21(24)25-14-20(23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14,22H2
• InChIKey: WRDRNNKQEWQAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(4-phenylphenyl)ethyl 2-aminobenzoate
• IUPAC Traditional name: 2-oxo-2-(4-phenylphenyl)ethyl 2-aminobenzoate
• Synonyms: 2-Amino-benzoic acid 2-biphenyl-4-yl-2-oxo-ethyl ester

Database IDs

• CAS Number: 130627-14-4
• MDL Number: MFCD06660599
• PubChem SID: 164285617
• PubChem CID: 271857

CALCULATED PROPERTIES

• Acid pKa: 13.711053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6770835
• LogD (pH = 7.4): 4.6772423
• Log P: 4.6772447
• Molar Refractivity: 97.8216 cm^3
• Polarizability: 38.355534 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%