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

• ChemBase ID: 90894
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: n1cc(c(o1)C(=O)O)C
• Canonical SMILES: Cc1cnoc1C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-6-9-4(3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: RITPLLYUVXGBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 5-Carboxy-4-methylisoxazole; 4-Methyl-1,2-oxazole-5-carboxylic acid; 4-Methylisoxazole-5-carboxylic acid 95%; 4-methyl-1,2-oxazole-5-carboxylic acid; 4-methylisoxazole-5-carboxylic acid

Database IDs

• CAS Number: 261350-46-3
• MDL Number: MFCD08235209
• PubChem SID: 162077603
• PubChem CID: 15880724

CALCULATED PROPERTIES

• Acid pKa: 2.7753305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.233471
• LogD (pH = 7.4): -3.0671325
• Log P: 0.42879665
• Molar Refractivity: 29.6749 cm^3
• Polarizability: 10.599452 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C; 159-160°C
• Hydrophobicity(logP): 0.316

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%; 97%; 98%