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

• ChemBase ID: 163183
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(ccc(c(c1)C(=O)O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-7-4-5-9(14)8(6-7)10(15)16/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
• InChIKey: QAYDBLPDKAGEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-2-hydroxybenzoic acid
• Synonyms: 5-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-benzoic Acid; 5-tert-Butoxycarbonylamino-2-hydroxybenzoic Acid; 5-(N-tert-Butoxycarbonylamino)salicylic Acid

Database IDs

• CAS Number: 135321-95-8
• PubChem SID: 162257318
• PubChem CID: 10377562

CALCULATED PROPERTIES

• Acid pKa: 2.6074076
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08524329
• LogD (pH = 7.4): -0.6181792
• Log P: 2.8882246
• Molar Refractivity: 65.5873 cm^3
• Polarizability: 24.449512 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dioxane; DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer