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

• ChemBase ID: 297402
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1cc(=O)[nH]c2c1cncc2Br
• Canonical SMILES: O=c1ccc2c([nH]1)c(Br)cnc2
• InChI: InChI=1S/C8H5BrN2O/c9-6-4-10-3-5-1-2-7(12)11-8(5)6/h1-4H,(H,11,12)
• InChIKey: QDOLSUHXUOKZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 8-bromo-1H-1,6-naphthyridin-2-one
• Synonyms: 8-Bromo-2-hydroxy-1,6-naphthyridine; 6-Bromo-1,6-naphthyridin-2-ol; 8-Bromo-1,6-naphthyridin-2(1H)-one; 8-溴-1,6-二氮杂萘-2(1H)-酮

Database IDs

• CAS Number: 902837-41-6
• MDL Number: MFCD08060938
• PubChem SID: 180682933
• PubChem CID: 24212088

CALCULATED PROPERTIES

• Acid pKa: 12.498387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1378938
• LogD (pH = 7.4): 1.1480873
• Log P: 1.1482226
• Molar Refractivity: 50.7451 cm^3
• Polarizability: 18.161444 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%