3-methyl-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 24688
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: c1(onc(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(on1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
• InChIKey: HXIYCKAAQPHZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Methyl-isoxazole-5-carboxylic acid; 3-methyl-5-isoxazolecarboxylic acid; 3-Methylisoxazole-5-carboxylic acid; 5-Carboxy-3-methylisoxazole; 3-Methylisoxazole-5-carboxylic acid 97%

Database IDs

• CAS Number: 4857-42-5
• MDL Number: MFCD00464222
• PubChem SID: 160987995
• PubChem CID: 853085

CALCULATED PROPERTIES

• Acid pKa: 2.9347982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4750187
• LogD (pH = 7.4): -3.4351099
• Log P: 0.046745416
• Molar Refractivity: 29.2252 cm^3
• Polarizability: 10.597269 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: 0.35
• Hydrophobicity(logP): 0.616

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%