methyl 3-methyl-1,2-oxazole-5-carboxylate

• ChemBase ID: 289686
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: COC(=O)c1cc(C)no1
• Canonical SMILES: COC(=O)c1onc(c1)C
• InChI: InChI=1S/C6H7NO3/c1-4-3-5(10-7-4)6(8)9-2/h3H,1-2H3
• InChIKey: MBRNUSBFRMCWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 3-methyl-1,2-oxazole-5-carboxylate
• Synonyms: Methyl 3-methylisoxazole-5-carboxylate

Database IDs

• CAS Number: 1004-96-2
• PubChem SID: 180675217
• PubChem CID: 70492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3926392
• LogD (pH = 7.4): 0.39263946
• Log P: 0.39263946
• Molar Refractivity: 33.9943 cm^3
• Polarizability: 12.629069 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%