5-methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde

• ChemBase ID: 292495
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Cc1c[nH]c(=O)c(C=O)c1
• Canonical SMILES: O=Cc1cc(C)c[nH]c1=O
• InChI: InChI=1S/C7H7NO2/c1-5-2-6(4-9)7(10)8-3-5/h2-4H,1H3,(H,8,10)
• InChIKey: JQWYFXUXPLICMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-2-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 5-Methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde

Database IDs

• CAS Number: 1227575-72-5
• PubChem SID: 180678026
• PubChem CID: 70701043

CALCULATED PROPERTIES

• Acid pKa: 11.108407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31115094
• LogD (pH = 7.4): -0.3112253
• Log P: -0.31114998
• Molar Refractivity: 37.4762 cm^3
• Polarizability: 13.71483 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%