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

• ChemBase ID: 80569
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: n1c(cc(o1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)C
• InChI: InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3
• InChIKey: MVHHQOCEOUNTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 5-methylisoxazole-3-carboxylate; methyl 5-methyl-3-isoxazolecarboxylate; 5-Methylisoxazole-3-carboxylic acid methyl ester; Methyl 5-methylisoxazole-3-carboxylate; methyl 5-methyl-1,2-oxazole-3-carboxylate; 5-甲基异唑-3-羧酸甲酯

Database IDs

• CAS Number: 19788-35-3
• EC Number: 243-311-9
• MDL Number: MFCD00015895
• Beilstein Number: 115704
• PubChem SID: 162067689
• PubChem CID: 88245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92667985
• LogD (pH = 7.4): 0.92667985
• Log P: 0.7266798
• Molar Refractivity: 34.303 cm^3
• Polarizability: 12.632581 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C; 91-92°C; 91-92°C
• Boiling Point: 125°C/11mm
• Hydrophobicity(logP): 0.641

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%