2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 286735
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Cc1cc(=O)cc[nH]1
• Canonical SMILES: O=c1cc[nH]c(c1)C
• InChI: InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8)
• InChIKey: KZDSIZCJICMHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-methyl-1H-pyridin-4-one
• Synonyms: 4-Hydroxy-2-methylpyridine

Database IDs

• CAS Number: 18615-86-6
• MDL Number: MFCD04114156
• PubChem SID: 180672266
• PubChem CID: 140400

CALCULATED PROPERTIES

• Acid pKa: 13.653589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47582436
• LogD (pH = 7.4): 0.47582412
• Log P: 0.47582436
• Molar Refractivity: 33.4355 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%