2-{[(benzyloxy)carbonyl]amino}benzoic acid

• ChemBase ID: 236171
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(NC(=O)OCc2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H13NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)(H,17,18)
• InChIKey: CTJMTYUXEWDGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}benzoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06223119
• PubChem SID: 164292081
• PubChem CID: 349457

CALCULATED PROPERTIES

• Acid pKa: 3.2036629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93845165
• LogD (pH = 7.4): -0.23249419
• Log P: 3.2123034
• Molar Refractivity: 74.4134 cm^3
• Polarizability: 27.830767 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%