1,4-dihydro-1,7-naphthyridin-4-one

• ChemBase ID: 174983
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(cncc1)[nH]ccc2=O
• Canonical SMILES: O=c1cc[nH]c2c1ccnc2
• InChI: InChI=1S/C8H6N2O/c11-8-2-4-10-7-5-9-3-1-6(7)8/h1-5H,(H,10,11)
• InChIKey: FRPQAFURNDRNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydro-1,7-naphthyridin-4-one
• IUPAC Traditional name: 1H-1,7-naphthyridin-4-one
• Synonyms: 1,7-Naphthyridin-4(1H)-one

Database IDs

• CAS Number: 60122-51-2
• PubChem SID: 164230893
• PubChem CID: 589687

CALCULATED PROPERTIES

• Acid pKa: 10.228747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7290563
• LogD (pH = 7.4): 0.73159856
• Log P: 0.73225754
• Molar Refractivity: 42.8618 cm^3
• Polarizability: 15.175844 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N373500

1,7-Naphthyridin-4(1H)-one is used in the preparation of naphthyridine derivatives for treatment of cell proliferative disorder.

REFERENCES

• Morgentin, R., et al.: Tetrahedron, 64, 2772 (2008)