6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 51647
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: c1(cnc2c(c1)CCC(=O)N2)F
• Canonical SMILES: O=C1CCc2c(N1)ncc(c2)F
• InChI: InChI=1S/C8H7FN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
• InChIKey: JCDBQJKEYXAFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 6-Fluoro-3,4-dihydro-1,8-naphthyridin-2(1H)-one; 6-Fluoro-3,4-dihydro-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 1222533-77-8
• MDL Number: MFCD16628236
• PubChem SID: 162056410
• PubChem CID: 49761599

CALCULATED PROPERTIES

• Acid pKa: 12.094189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0360811
• LogD (pH = 7.4): 1.0360973
• Log P: 1.0361059
• Molar Refractivity: 42.5589 cm^3
• Polarizability: 15.173138 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7FN2O

DETAILS

Sigma Aldrich - ADE000853

Other Notes
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