5-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 294645
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Cc1cc(c[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)c(c1)C
• InChI: InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)3-8-6(4)9/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: RZMBPQCQDHMSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 66909-27-1
• MDL Number: MFCD17677015
• PubChem SID: 180680176
• PubChem CID: 12387727

CALCULATED PROPERTIES

• Acid pKa: 3.5531776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0930297
• LogD (pH = 7.4): -3.5113711
• Log P: -0.15253374
• Molar Refractivity: 38.4016 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%