methyl 5-chloro-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 40620
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: NVEWDXZTSKXQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD03844853
• PubChem SID: 162045383
• PubChem CID: 2764225

CALCULATED PROPERTIES

• Acid pKa: 9.399724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49188036
• LogD (pH = 7.4): 0.4881
• Log P: 0.49192882
• Molar Refractivity: 43.6049 cm^3
• Polarizability: 16.384878 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%