methyl 6-methyl-3-(4-methylbenzamido)-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 42030
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(cc(c(=O)oc1C)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(NC(=O)c2ccc(cc2)C)c(=O)oc1C
• InChI: InChI=1S/C16H15NO5/c1-9-4-6-11(7-5-9)14(18)17-13-8-12(15(19)21-3)10(2)22-16(13)20/h4-8H,1-3H3,(H,17,18)
• InChIKey: BLJMKYABASEBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-3-(4-methylbenzamido)-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-(4-methylbenzamido)-6-oxopyran-3-carboxylate
• Synonyms: Methyl 6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-2H-pyran-5-carboxylate

Database IDs

• MDL Number: MFCD00139849
• PubChem SID: 162046793
• PubChem CID: 2764230

CALCULATED PROPERTIES

• Acid pKa: 13.366899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0648136
• LogD (pH = 7.4): 2.0648131
• Log P: 2.0648136
• Molar Refractivity: 81.4633 cm^3
• Polarizability: 30.027882 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%