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

• ChemBase ID: 798448
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: o1c(ncc1C)C(=O)O
• Canonical SMILES: Cc1cnc(o1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-6-4(9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: ODPPPGVWSBDXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 45676-69-5

CALCULATED PROPERTIES

• Acid pKa: 2.7517765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5327055
• LogD (pH = 7.4): -3.3478117
• Log P: 0.14982632
• Molar Refractivity: 28.6505 cm^3
• Polarizability: 10.60003 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%