2-bromo-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 800469
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1c(nc2CCNC(=O)c2c1)Br
• Canonical SMILES: Brc1ccc2c(n1)CCNC2=O
• InChI: InChI=1S/C8H7BrN2O/c9-7-2-1-5-6(11-7)3-4-10-8(5)12/h1-2H,3-4H2,(H,10,12)
• InChIKey: TZAUYGLFOPRZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 2-bromo-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 2-BROMO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.465441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8738759
• LogD (pH = 7.4): 0.873876
• Log P: 0.87387633
• Molar Refractivity: 49.073 cm^3
• Polarizability: 18.21222 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%