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

• ChemBase ID: 800481
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1[nH]c(=O)c2cnc(cc2c1)Br
• Canonical SMILES: Brc1ncc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C8H5BrN2O/c9-7-3-5-1-2-10-8(12)6(5)4-11-7/h1-4H,(H,10,12)
• InChIKey: AHYAOBRZYNUZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.507616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0808284
• LogD (pH = 7.4): 1.0808289
• Log P: 1.0808319
• Molar Refractivity: 49.7439 cm^3
• Polarizability: 18.022327 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%