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

• ChemBase ID: 802789
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: o1c(nc(c1)C)C(=O)O
• Canonical SMILES: Cc1coc(n1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: DQNBHCVJLBBYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-81-1

CALCULATED PROPERTIES

• Acid pKa: 2.70308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6422265
• LogD (pH = 7.4): -3.4192684
• Log P: 0.08163516
• Molar Refractivity: 28.0923 cm^3
• Polarizability: 10.599219 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%