methyl 3-benzamido-6-methyl-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 40971
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(cc(c(=O)oc1C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C
• InChI: InChI=1S/C15H13NO5/c1-9-11(14(18)20-2)8-12(15(19)21-9)16-13(17)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,16,17)
• InChIKey: LAQUSGABDKJNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-methyl-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 5-benzamido-2-methyl-6-oxopyran-3-carboxylate
• Synonyms: Methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate

Database IDs

• MDL Number: MFCD00139779
• PubChem SID: 162045734
• PubChem CID: 2763734

CALCULATED PROPERTIES

• Acid pKa: 13.131473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5513922
• LogD (pH = 7.4): 1.5513916
• Log P: 1.5513923
• Molar Refractivity: 76.4221 cm^3
• Polarizability: 28.27134 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 173 °C; 170-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%