4-{[(tert-butoxy)carbonyl]amino}-3-hydroxybenzoic acid

• ChemBase ID: 285524
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-8-5-4-7(10(15)16)6-9(8)14/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
• InChIKey: KDOIHHLQZFFJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-3-hydroxybenzoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-3-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD02682206
• PubChem SID: 180671055
• PubChem CID: 60826361

CALCULATED PROPERTIES

• Acid pKa: 3.914095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6457955
• LogD (pH = 7.4): -0.9935607
• Log P: 2.2382245
• Molar Refractivity: 65.5873 cm^3
• Polarizability: 24.449581 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%