5-bromo-1,2,3,4-tetrahydro-2,7-naphthyridin-1-one

• ChemBase ID: 800483
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: C1NC(=O)c2cncc(c2C1)Br
• Canonical SMILES: O=C1NCCc2c1cncc2Br
• InChI: InChI=1S/C8H7BrN2O/c9-7-4-10-3-6-5(7)1-2-11-8(6)12/h3-4H,1-2H2,(H,11,12)
• InChIKey: KFLWJWILEDINQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 5-bromo-3,4-dihydro-2H-2,7-naphthyridin-1-one
• Synonyms: 5-BROMO-3,4-DIHYDRO-2,7-NAPHTHYRIDIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.297109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6384339
• LogD (pH = 7.4): 0.6385292
• Log P: 0.6385309
• Molar Refractivity: 48.8086 cm^3
• Polarizability: 18.16467 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%