8-bromo-1,2,3,4-tetrahydro-1,6-naphthyridin-2-one

• ChemBase ID: 53293
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1ncc2c(c1Br)NC(=O)CC2
• Canonical SMILES: O=C1CCc2c(N1)c(Br)cnc2
• InChI: InChI=1S/C8H7BrN2O/c9-6-4-10-3-5-1-2-7(12)11-8(5)6/h3-4H,1-2H2,(H,11,12)
• InChIKey: PGDKSQDNDDAXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-1H-1,6-naphthyridin-2-one
• Synonyms: 8-Bromo-3,4-dihydro-1H-[1,6]naphthyridin-2-one

Database IDs

• CAS Number: 885271-02-3
• MDL Number: MFCD08234755
• PubChem SID: 162058056
• PubChem CID: 49758019

CALCULATED PROPERTIES

• Acid pKa: 12.396272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.056336
• LogD (pH = 7.4): 1.0675496
• Log P: 1.0676991
• Molar Refractivity: 49.6518 cm^3
• Polarizability: 18.349258 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%