6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 255320
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N1c2c(cc(cc2)F)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)F
• InChI: InChI=1S/C9H8FNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• InChIKey: MRNDBGXTEBTIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-3,4-dihydroquinolin-2(1H)-one; 6-fluoro-3,4-dihydro-2(1H)-quinolinone

Database IDs

• CAS Number: 75893-82-2
• MDL Number: MFCD09971532
• PubChem SID: 164311230
• PubChem CID: 13690765

CALCULATED PROPERTIES

• Acid pKa: 14.120938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6593208
• LogD (pH = 7.4): 1.6593207
• Log P: 1.6593208
• Molar Refractivity: 44.4023 cm^3
• Polarizability: 16.010147 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%