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

• ChemBase ID: 86569
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: n1c(c(c(o1)C)C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1C(=O)C)C
• InChI: InChI=1S/C8H9NO4/c1-4(10)6-5(2)13-9-7(6)8(11)12-3/h1-3H3
• InChIKey: PSCGIMFQGZJVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate; Methyl 4-acetyl-5-methylisoxazole-3-carboxylate

Database IDs

• CAS Number: 104149-61-3
• MDL Number: MFCD00068116
• PubChem SID: 162073685
• PubChem CID: 2799417

CALCULATED PROPERTIES

• Acid pKa: 14.10501
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28432736
• LogD (pH = 7.4): 0.28432727
• Log P: 0.28432736
• Molar Refractivity: 44.7058 cm^3
• Polarizability: 16.41177 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): -0.254

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%