5-bromo-1,2-dihydro-2,7-naphthyridin-1-one

• ChemBase ID: 800486
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1[nH]c(=O)c2cncc(c2c1)Br
• Canonical SMILES: Brc1cncc2c1cc[nH]c2=O
• InChI: InChI=1S/C8H5BrN2O/c9-7-4-10-3-6-5(7)1-2-11-8(6)12/h1-4H,(H,11,12)
• InChIKey: NABGQOLVZFQDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 5-bromo-2H-2,7-naphthyridin-1-one
• Synonyms: 5-BROMO-2,7-NAPHTHYRIDIN-1(2H)-ONE

Database IDs

• CAS Number: 1260663-94-2

CALCULATED PROPERTIES

• Acid pKa: 12.454287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87480843
• LogD (pH = 7.4): 0.8753002
• Log P: 0.87530994
• Molar Refractivity: 48.9017 cm^3
• Polarizability: 17.976553 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%