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

• ChemBase ID: 810668
• Molecular Formular: C5H5NO4
• Molecular Mass: 143.0975
• Monoisotopic Mass: 143.02185765
• SMILES: o1nc(cc1C(=O)O)OC
• Canonical SMILES: COc1noc(c1)C(=O)O
• InChI: InChI=1S/C5H5NO4/c1-9-4-2-3(5(7)8)10-6-4/h2H,1H3,(H,7,8)
• InChIKey: WMMGHBYADJNEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-methoxy-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-METHOXY-ISOXAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 13626-59-0

CALCULATED PROPERTIES

• Acid pKa: 2.8959274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2042637
• LogD (pH = 7.4): -3.1335564
• Log P: 0.3521615
• Molar Refractivity: 31.4104 cm^3
• Polarizability: 11.441374 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%