2-fluoro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 800477
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: c1c(nc2CCNC(=O)c2c1)F
• Canonical SMILES: Fc1ccc2c(n1)CCNC2=O
• InChI: InChI=1S/C8H7FN2O/c9-7-2-1-5-6(11-7)3-4-10-8(5)12/h1-2H,3-4H2,(H,10,12)
• InChIKey: QADOOSYCWHDMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 2-fluoro-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 2-FLUORO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.573383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4362342
• LogD (pH = 7.4): 0.43623403
• Log P: 0.4362343
• Molar Refractivity: 41.8391 cm^3
• Polarizability: 14.981284 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%