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

• ChemBase ID: 67075
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: N1C(=O)CCc2cc(cnc12)Br
• Canonical SMILES: O=C1CCc2c(N1)ncc(c2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
• InChIKey: VJEOGGNIBLORIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129686-16-4
• MDL Number: MFCD05664027
• PubChem SID: 162032811
• PubChem CID: 11096325

CALCULATED PROPERTIES

• Acid pKa: 11.988282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6619731
• LogD (pH = 7.4): 1.6621436
• Log P: 1.6621566
• Molar Refractivity: 49.9653 cm^3
• Polarizability: 18.348751 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off- White to Yellow Solid
• Melting Point: 265-267°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%