2-hydroxy-4-(5-methyl-1,2-oxazole-4-amido)benzoic acid

• ChemBase ID: 261424
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: c1(C(=O)Nc2cc(c(C(=O)O)cc2)O)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c1-6-9(5-13-19-6)11(16)14-7-2-3-8(12(17)18)10(15)4-7/h2-5,15H,1H3,(H,14,16)(H,17,18)
• InChIKey: GKONVPBORWAFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(5-methyl-1,2-oxazole-4-amido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(5-methyl-1,2-oxazole-4-amido)benzoic acid
• Synonyms: 2-hydroxy-4-[(5-methyl-1,2-oxazole-4-)amido]benzoic acid

Database IDs

• MDL Number: MFCD09047029
• PubChem SID: 164317334
• PubChem CID: 16774635

CALCULATED PROPERTIES

• Acid pKa: 2.8694868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.94684845
• LogD (pH = 7.4): -1.8552494
• Log P: 1.6332549
• Molar Refractivity: 67.4203 cm^3
• Polarizability: 23.796383 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%