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

• ChemBase ID: 288683
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: O=C(c1cnc(C)o1)O
• Canonical SMILES: Cc1ncc(o1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: MARKCZHBQSQUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-oxazole-5-carboxylic acid
• Synonyms: 2-Methyloxazole-5-carboxylic acid

Database IDs

• CAS Number: 1216012-87-1
• MDL Number: MFCD12403806
• PubChem SID: 180674214
• PubChem CID: 23361717

CALCULATED PROPERTIES

• Acid pKa: 3.0230618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8258758
• LogD (pH = 7.4): -3.856024
• Log P: -0.38421404
• Molar Refractivity: 28.3418 cm^3
• Polarizability: 10.595461 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%