2-{[3-(benzyloxy)phenyl]formamido}acetic acid

• ChemBase ID: 263391
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(NCC(=O)O)c1cc(OCc2ccccc2)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C16H15NO4/c18-15(19)10-17-16(20)13-7-4-8-14(9-13)21-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,17,20)(H,18,19)
• InChIKey: UNCHSERMWXXZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(benzyloxy)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[3-(benzyloxy)phenyl]formamido}acetic acid
• Synonyms: 2-{[3-(benzyloxy)phenyl]formamido}acetic acid

Database IDs

• MDL Number: MFCD13196062
• PubChem SID: 164319301
• PubChem CID: 45792319

CALCULATED PROPERTIES

• Acid pKa: 3.2746716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11452573
• LogD (pH = 7.4): -1.3389978
• Log P: 2.0923474
• Molar Refractivity: 77.1935 cm^3
• Polarizability: 29.47744 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%