2-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid

• ChemBase ID: 272872
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(c(NC(=O)OCc2ccccc2)ccc(c1)O)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)O)OCc1ccccc1
• InChI: InChI=1S/C15H13NO5/c17-11-6-7-13(12(8-11)14(18)19)16-15(20)21-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H,16,20)(H,18,19)
• InChIKey: JABAHAYGUIMUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD17170544
• PubChem SID: 164328782
• PubChem CID: 18315354

CALCULATED PROPERTIES

• Acid pKa: 2.9588714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.40876698
• LogD (pH = 7.4): -0.5754788
• Log P: 2.9087381
• Molar Refractivity: 76.3943 cm^3
• Polarizability: 28.468271 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.356

Product Information

• Purity: 95%