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

• ChemBase ID: 42028
• Molecular Formular: C15H12ClNO5
• Molecular Mass: 321.71248
• Monoisotopic Mass: 321.04040017
• SMILES: c1(cc(c(=O)oc1C)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(NC(=O)c2cccc(c2)Cl)c(=O)oc1C
• InChI: InChI=1S/C15H12ClNO5/c1-8-11(14(19)21-2)7-12(15(20)22-8)17-13(18)9-4-3-5-10(16)6-9/h3-7H,1-2H3,(H,17,18)
• InChIKey: XLWLBIBELMERLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00139846
• PubChem SID: 162046791
• PubChem CID: 2764229

CALCULATED PROPERTIES

• Acid pKa: 12.697544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.155437
• LogD (pH = 7.4): 2.155435
• Log P: 2.155437
• Molar Refractivity: 81.2269 cm^3
• Polarizability: 30.20296 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%