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

• ChemBase ID: 276586
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c12C(=O)CCNc1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C9H8FNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
• InChIKey: FTSMXKUXNFFCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38470-26-7
• MDL Number: MFCD09834919
• PubChem SID: 164332496
• PubChem CID: 11423781

CALCULATED PROPERTIES

• Acid pKa: 11.636863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7333119
• LogD (pH = 7.4): 1.7346913
• Log P: 1.7347151
• Molar Refractivity: 45.0113 cm^3
• Polarizability: 16.009167 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%; 98%