5-bromo-1,7-naphthyridine

• ChemBase ID: 113995
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: c12c(Br)cncc1nccc2
• Canonical SMILES: Brc1cncc2c1cccn2
• InChI: InChI=1S/C8H5BrN2/c9-7-4-10-5-8-6(7)2-1-3-11-8/h1-5H
• InChIKey: WNFILKMJRFZJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,7-naphthyridine
• IUPAC Traditional name: 5-bromo-1,7-naphthyridine
• Synonyms: 5-Bromo-[1,7]naphthyridine

Database IDs

• CAS Number: 17965-76-3
• MDL Number: MFCD09863862
• PubChem SID: 162099303
• PubChem CID: 12320238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.662771
• LogD (pH = 7.4): 1.6817329
• Log P: 1.6819807
• Molar Refractivity: 45.4452 cm^3
• Polarizability: 18.763733 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.86553

Product Information

• Purity: 95+%