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

• ChemBase ID: 76059
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: OC(=O)c1cc(cc(c1)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cc(O)cc(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H13NO5/c17-13-7-11(14(18)19)6-12(8-13)16-15(20)21-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H,16,20)(H,18,19)
• InChIKey: DIPYTSQSLOJNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid
• Synonyms: 3-{[(Benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid; 3-Amino-5-hydroxybenzoic acid, N-CBZ protected 97%; 3-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid

Database IDs

• CAS Number: 900799-69-1
• MDL Number: MFCD09817564
• PubChem SID: 162040977
• PubChem CID: 24229785

CALCULATED PROPERTIES

• Acid pKa: 3.6819293
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0923942
• LogD (pH = 7.4): -0.41053846
• Log P: 2.9087381
• Molar Refractivity: 76.3943 cm^3
• Polarizability: 28.466888 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%