methyl 5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylate

• ChemBase ID: 292563
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O=C(c1ccc(Cl)c(=O)[nH]1)OC
• Canonical SMILES: COC(=O)c1ccc(c(=O)[nH]1)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-7(11)5-3-2-4(8)6(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: WDIXHYQKZMVNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-oxo-1H-pyridine-2-carboxylate
• Synonyms: Methyl 5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylate

Database IDs

• CAS Number: 1214386-04-5
• PubChem SID: 180678094
• PubChem CID: 46311243

CALCULATED PROPERTIES

• Acid pKa: 8.175259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68368965
• LogD (pH = 7.4): 0.6253714
• Log P: 0.68450147
• Molar Refractivity: 44.911 cm^3
• Polarizability: 16.38459 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%