methyl 5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 42207
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C7H6ClNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: LZVORHGJRMOPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-2-oxo-1,2-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD04113615
• PubChem SID: 162046970
• PubChem CID: 2764319

CALCULATED PROPERTIES

• Acid pKa: 9.394154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49187973
• LogD (pH = 7.4): 0.48805085
• Log P: 0.49192882
• Molar Refractivity: 43.6049 cm^3
• Polarizability: 16.37815 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 174 °C; 171-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%