4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 66031
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(cn(c(=O)cc1Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c(=O)cc1Cl
• InChI: InChI=1S/C7H6ClNO3/c1-9-3-4(7(11)12)5(8)2-6(9)10/h2-3H,1H3,(H,11,12)
• InChIKey: FDQXWTFEDBWPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-methyl-6-oxopyridine-3-carboxylic acid
• Synonyms: 4-Chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 821791-59-7
• MDL Number: MFCD20640473
• PubChem SID: 162031770
• PubChem CID: 11665533

CALCULATED PROPERTIES

• Acid pKa: 3.1269488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.161414
• LogD (pH = 7.4): -3.2732458
• Log P: 0.18418828
• Molar Refractivity: 43.6574 cm^3
• Polarizability: 16.150223 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249 °C; 247-249°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%