8-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 293580
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: O=c1cc[nH]c2c1cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]ccc2=O
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-8-9(12)5-6-11-10(7)8/h2-6H,1H3,(H,11,12)
• InChIKey: HTISUYZVEWQIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-methyl-1H-quinolin-4-one
• Synonyms: 8-Methylquinolin-4(1H)-one

Database IDs

• CAS Number: 23432-44-2
• MDL Number: MFCD00272344
• PubChem SID: 180679111
• PubChem CID: 12807830

CALCULATED PROPERTIES

• Acid pKa: 11.350629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4633029
• LogD (pH = 7.4): 2.463305
• Log P: 2.4633512
• Molar Refractivity: 50.0599 cm^3
• Polarizability: 17.835236 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%