3-bromo-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 800473
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(cnc2cc[nH]c(=O)c2c1)Br
• Canonical SMILES: Brc1cnc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C8H5BrN2O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h1-4H,(H,10,12)
• InChIKey: DSLVZFMKYFFBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 3-bromo-6H-1,6-naphthyridin-5-one
• Synonyms: 3-BROMO-1,6-NAPHTHYRIDIN-5(6H)-ONE

Database IDs

• CAS Number: 1260665-60-8

CALCULATED PROPERTIES

• Acid pKa: 12.230041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1089069
• LogD (pH = 7.4): 1.1089646
• Log P: 1.108971
• Molar Refractivity: 48.4546 cm^3
• Polarizability: 17.977446 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%