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

• ChemBase ID: 87817
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: n1coc(c1C(=O)OC)C
• Canonical SMILES: COC(=O)c1ncoc1C
• InChI: InChI=1S/C6H7NO3/c1-4-5(6(8)9-2)7-3-10-4/h3H,1-2H3
• InChIKey: UMYOVEXLUCPUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 5-methyloxazole-4-carboxylate; Methyl 5-methyl-1,3-oxazole-4-carboxylate 97%

Database IDs

• CAS Number: 41172-57-0
• MDL Number: MFCD08689502
• PubChem SID: 162074857
• PubChem CID: 12627321

CALCULATED PROPERTIES

• Molar Refractivity: 33.5704 cm^3
• Polarizability: 12.628356 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50402576
• LogD (pH = 7.4): 0.5040258
• Log P: 0.3040258

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%