methyl 4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 291954
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: COC(=O)c1c(C)nco1
• Canonical SMILES: COC(=O)c1ocnc1C
• InChI: InChI=1S/C6H7NO3/c1-4-5(6(8)9-2)10-3-7-4/h3H,1-2H3
• InChIKey: KVFDVYINMDSCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: Methyl 4-methyloxazole-5-carboxylate

Database IDs

• CAS Number: 23012-23-9
• PubChem SID: 180677485
• PubChem CID: 23423055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.03001458
• LogD (pH = 7.4): -0.030014543
• Log P: -0.030014543
• Molar Refractivity: 33.2617 cm^3
• Polarizability: 12.627391 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%