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

• ChemBase ID: 800472
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: c1(cnc2CCNC(=O)c2c1)F
• Canonical SMILES: Fc1cc2C(=O)NCCc2nc1
• InChI: InChI=1S/C8H7FN2O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h3-4H,1-2H2,(H,10,12)
• InChIKey: UMEKMNIXHDICTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 3-fluoro-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 3-FLUORO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.020872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04229817
• LogD (pH = 7.4): 0.042302623
• Log P: 0.042303614
• Molar Refractivity: 40.8244 cm^3
• Polarizability: 14.982272 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%