5-bromo-7,8-dihydro-1,7-naphthyridin-8-one

• ChemBase ID: 287723
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: O=c1[nH]cc(Br)c2c1nccc2
• Canonical SMILES: Brc1c[nH]c(=O)c2c1cccn2
• InChI: InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)7-5(6)2-1-3-10-7/h1-4H,(H,11,12)
• InChIKey: OWSHCBPPPAJVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7,8-dihydro-1,7-naphthyridin-8-one
• IUPAC Traditional name: 5-bromo-7H-1,7-naphthyridin-8-one
• Synonyms: 5-Bromo-1,7-naphthyridin-8(7H)-one

Database IDs

• CAS Number: 67967-14-0
• PubChem SID: 180673254
• PubChem CID: 12441414

CALCULATED PROPERTIES

• Acid pKa: 10.980751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81117237
• LogD (pH = 7.4): 0.8110776
• Log P: 0.8111787
• Molar Refractivity: 48.4411 cm^3
• Polarizability: 17.902338 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%