methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

• ChemBase ID: 798750
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: O1C(=NC(C1)C(=O)OC)C
• Canonical SMILES: COC(=O)C1COC(=N1)C
• InChI: InChI=1S/C6H9NO3/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3
• InChIKey: SNYAIJXJIRNCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• Synonyms: 4,5-dihydro-2-methyl-1,3-oxazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 155884-28-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20987427
• LogD (pH = 7.4): -0.20987207
• Log P: -0.20987204
• Molar Refractivity: 33.2655 cm^3
• Polarizability: 13.3325815 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%