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

• ChemBase ID: 76026
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: OC(=O)c1cc(cc(c1)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-8-4-7(10(15)16)5-9(14)6-8/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
• InChIKey: KSTCXQVSGVVIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-hydroxybenzoic acid
• Synonyms: 3-Amino-5-hydroxybenzoic acid, N-BOC protected; 3-[(tert-Butoxycarbonyl)amino]-5-hydroxybenzoic acid 95%; 3-[(tert-butoxycarbonyl)amino]-5-hydroxybenzoic acid; 3-((tert-Butoxycarbonyl)aMino)-5-hydroxybenzoic

Database IDs

• CAS Number: 232595-59-4
• MDL Number: MFCD02682202
• PubChem SID: 162040944
• PubChem CID: 18322886

CALCULATED PROPERTIES

• Acid pKa: 3.6819255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42187703
• LogD (pH = 7.4): -1.0810541
• Log P: 2.2382245
• Molar Refractivity: 65.5873 cm^3
• Polarizability: 24.448284 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95%; 97%