5-bromo-1,7-naphthyridin-8-ol

• ChemBase ID: 113993
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c12c(c(cnc1O)Br)cccn2
• Canonical SMILES: Brc1cnc(c2c1cccn2)O
• 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-1,7-naphthyridin-8-ol
• IUPAC Traditional name: 5-bromo-1,7-naphthyridin-8-ol
• Synonyms: 5-Bromo-[1,7]naphthyridin-8-ol

Database IDs

• CAS Number: 67967-14-0
• MDL Number: MFCD09863860
• PubChem SID: 162098931
• PubChem CID: 12441414

CALCULATED PROPERTIES

• Acid pKa: 9.931802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9707266
• LogD (pH = 7.4): 1.9715898
• Log P: 1.9728729
• Molar Refractivity: 47.7396 cm^3
• Polarizability: 19.438375 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.96153

Product Information

• Purity: 95+%