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

• ChemBase ID: 798765
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: o1nc(c(c1)C)C(=O)O
• Canonical SMILES: Cc1conc1C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-9-6-4(3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: OFLBJRPOLLXDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-methylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 215872-46-1

CALCULATED PROPERTIES

• Acid pKa: 3.6954231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90858305
• LogD (pH = 7.4): -2.4126658
• Log P: 0.8946458
• Molar Refractivity: 29.4254 cm^3
• Polarizability: 10.600645 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%