1-methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid

• ChemBase ID: 243390
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1(c(C(=O)O)cccc1=O)C
• Canonical SMILES: OC(=O)c1cccc(=O)n1C
• InChI: InChI=1S/C7H7NO3/c1-8-5(7(10)11)3-2-4-6(8)9/h2-4H,1H3,(H,10,11)
• InChIKey: NQIGVOXZWAROOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxopyridine-2-carboxylic acid
• Synonyms: 1-methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Database IDs

• CAS Number: 59864-31-2
• MDL Number: MFCD17215908
• PubChem SID: 164299300
• PubChem CID: 12286524

CALCULATED PROPERTIES

• Acid pKa: 3.9766064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6637897
• LogD (pH = 7.4): -3.3041694
• Log P: -0.13183554
• Molar Refractivity: 40.2473 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.027

Product Information

• Purity: 95%; 95+%; 97%