7,8-dihydro-1,7-naphthyridin-8-one

• ChemBase ID: 289497
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=c1[nH]ccc2c1nccc2
• Canonical SMILES: O=c1[nH]ccc2c1nccc2
• InChI: InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)
• InChIKey: VTUQISVBYRDYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydro-1,7-naphthyridin-8-one
• IUPAC Traditional name: 1,7-naphthyridin-8(7H)-one
• Synonyms: 1,7-Naphthyridin-8(7H)-one

Database IDs

• CAS Number: 67967-11-7
• PubChem SID: 180675028
• PubChem CID: 12441413

CALCULATED PROPERTIES

• Acid pKa: 11.870387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49239743
• LogD (pH = 7.4): 0.49239448
• Log P: 0.49240762
• Molar Refractivity: 40.9069 cm^3
• Polarizability: 15.057979 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%