1,2-dihydro-2,6-naphthyridin-1-one

• ChemBase ID: 810225
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1[nH]c(=O)c2ccncc2c1
• Canonical SMILES: O=c1[nH]ccc2c1ccnc2
• InChI: InChI=1S/C8H6N2O/c11-8-7-2-3-9-5-6(7)1-4-10-8/h1-5H,(H,10,11)
• InChIKey: XVHNGLQDZFUCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydro-2,6-naphthyridin-1-one
• IUPAC Traditional name: 2H-2,6-naphthyridin-1-one
• Synonyms: 2,6-NAPHTHYRIDIN-1(2H)-ONE

Database IDs

• CAS Number: 80935-77-9

CALCULATED PROPERTIES

• Acid pKa: 12.6541815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10482383
• LogD (pH = 7.4): 0.10653328
• Log P: 0.1065573
• Molar Refractivity: 41.2789 cm^3
• Polarizability: 15.052628 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%