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

• ChemBase ID: 71086
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1ncc(c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnoc1C
• InChI: InChI=1S/C6H7NO3/c1-4-5(3-7-10-4)6(8)9-2/h3H,1-2H3
• InChIKey: AHLBUWIGURZNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100047-54-9
• MDL Number: MFCD09756501
• PubChem SID: 162036791
• PubChem CID: 22309104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5408292
• LogD (pH = 7.4): 0.5408295
• Log P: 0.5408295
• Molar Refractivity: 34.675 cm^3
• Polarizability: 12.627689 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%