3-fluoro-5,6,7,8-tetrahydro-1,7-naphthyridine

• ChemBase ID: 813875
• Molecular Formular: C8H9FN2
• Molecular Mass: 152.1688632
• Monoisotopic Mass: 152.07497652
• SMILES: c1(cnc2CNCCc2c1)F
• Canonical SMILES: Fc1cnc2c(c1)CCNC2
• InChI: InChI=1S/C8H9FN2/c9-7-3-6-1-2-10-5-8(6)11-4-7/h3-4,10H,1-2,5H2
• InChIKey: BDFUYFSIHKQLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5,6,7,8-tetrahydro-1,7-naphthyridine
• IUPAC Traditional name: 3-fluoro-5,6,7,8-tetrahydro-1,7-naphthyridine
• Synonyms: 3-fluoro-5,6,7,8-tetrahydro-1,7-naphthyridine

Database IDs

• CAS Number: 1196153-21-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8099879
• LogD (pH = 7.4): -0.08026532
• Log P: 0.5779846
• Molar Refractivity: 40.1529 cm^3
• Polarizability: 15.3407755 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%