6-fluoro-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 291475
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: O=c1cc(C)[nH]c2c1cc(F)cc2
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc([nH]2)C
• InChI: InChI=1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
• InChIKey: BKXCHVFCJZJATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-fluoro-2-methyl-1H-quinolin-4-one
• Synonyms: 6-Fluoro-2-methylquinolin-4(1H)-one

Database IDs

• CAS Number: 389635-71-6
• MDL Number: MFCD11053891
• PubChem SID: 180677006
• PubChem CID: 85184

CALCULATED PROPERTIES

• Acid pKa: 11.044947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2946973
• LogD (pH = 7.4): 2.2946112
• Log P: 2.2947047
• Molar Refractivity: 51.0542 cm^3
• Polarizability: 17.58618 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%