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

• ChemBase ID: 800892
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(C(=O)O)c(ccc(c1)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-9-5-4-7(14)6-8(9)10(15)16/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
• InChIKey: RYABQTATLDLRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-hydroxybenzoic acid
• Synonyms: 2-tert-Butoxycarbonylamino-5-hydroxy-benzoic acid

Database IDs

• CAS Number: 244765-00-2

CALCULATED PROPERTIES

• Acid pKa: 2.9588387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26177618
• LogD (pH = 7.4): -1.2459983
• Log P: 2.2382245
• Molar Refractivity: 65.5873 cm^3
• Polarizability: 24.44964 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%