methyl 4-methyl-1,2-oxazole-5-carboxylate

• ChemBase ID: 88303
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1c(c(cn1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oncc1C
• InChI: InChI=1S/C6H7NO3/c1-4-3-7-10-5(4)6(8)9-2/h3H,1-2H3
• InChIKey: BZGHKIIGKXOGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-1,2-oxazole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-4-methylisoxazole; Methyl 4-methylisoxazole-5-carboxylate

Database IDs

• PubChem SID: 162104656
• PubChem CID: 15880728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7746907
• LogD (pH = 7.4): 0.7746907
• Log P: 0.7746907
• Molar Refractivity: 34.444 cm^3
• Polarizability: 12.631323 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive