5-methyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 64399
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: c1(ncoc1C)C(=O)O
• Canonical SMILES: Cc1ocnc1C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8)
• InChIKey: QIACATCUODRSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-Methyl-1,3-oxazole-4-carboxylic acid 98%; 4-Carboxy-5-methyl-1,3-oxazole; 5-Methyl-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 103879-58-9
• MDL Number: MFCD08056309
• PubChem SID: 162030138
• PubChem CID: 11355484

CALCULATED PROPERTIES

• Acid pKa: 3.761325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5814383
• LogD (pH = 7.4): -3.1215918
• Log P: 0.15813176
• Molar Refractivity: 28.8013 cm^3
• Polarizability: 10.596591 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.144

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%