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

• ChemBase ID: 801261
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1(cnc2CCNC(=O)c2c1)Br
• Canonical SMILES: Brc1cc2C(=O)NCCc2nc1
• InChI: InChI=1S/C8H7BrN2O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h3-4H,1-2H2,(H,10,12)
• InChIKey: MAFVYPWCNOGKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 3-bromo-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 3-BROMO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

Database IDs

• CAS Number: 301666-81-9

CALCULATED PROPERTIES

• Acid pKa: 13.305178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6683217
• LogD (pH = 7.4): 0.66835344
• Log P: 0.6683543
• Molar Refractivity: 48.2308 cm^3
• Polarizability: 18.164572 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%