4-{[(tert-butoxy)carbonyl]amino}-2-hydroxybenzoic acid

• ChemBase ID: 278532
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(c(cc(NC(=O)OC(C)(C)C)cc1)O)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-7-4-5-8(10(15)16)9(14)6-7/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
• InChIKey: JFWQHAPICIFSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-2-hydroxybenzoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD02682204
• PubChem SID: 164334442
• PubChem CID: 10332476

CALCULATED PROPERTIES

• Acid pKa: 2.833581
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27665892
• LogD (pH = 7.4): -0.6030959
• Log P: 2.8882246
• Molar Refractivity: 65.5873 cm^3
• Polarizability: 24.450382 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.965

Product Information

• Purity: 95%