6-fluoro-4-hydroxy-1,7-naphthyridine-3-carbonitrile

• ChemBase ID: 796089
• Molecular Formular: C9H4FN3O
• Molecular Mass: 189.1459632
• Monoisotopic Mass: 189.03383998
• SMILES: c1(cnc2cnc(cc2c1O)F)C#N
• Canonical SMILES: N#Cc1cnc2c(c1O)cc(nc2)F
• InChI: InChI=1S/C9H4FN3O/c10-8-1-6-7(4-13-8)12-3-5(2-11)9(6)14/h1,3-4H,(H,12,14)
• InChIKey: JLRQBXKDCOQSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-hydroxy-1,7-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-fluoro-4-hydroxy-1,7-naphthyridine-3-carbonitrile
• Synonyms: 6-fluoro-4-hydroxy-1,7-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 305371-17-9

CALCULATED PROPERTIES

• Acid pKa: 8.134117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0014081
• LogD (pH = 7.4): 0.9307642
• Log P: 1.0023915
• Molar Refractivity: 46.756 cm^3
• Polarizability: 18.17037 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%