3-bromo-1,5-naphthyridine

• ChemBase ID: 65001
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: c1ccc2c(n1)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)nccc2
• InChI: InChI=1S/C8H5BrN2/c9-6-4-8-7(11-5-6)2-1-3-10-8/h1-5H
• InChIKey: DQTDPFYKQAQVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,5-naphthyridine
• IUPAC Traditional name: 3-bromo-1,5-naphthyridine
• Synonyms: 3-Bromo-1,5-naphthyridine

Database IDs

• CAS Number: 17965-71-8
• MDL Number: MFCD11858569
• PubChem SID: 162030740
• PubChem CID: 12878818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0678124
• LogD (pH = 7.4): 2.0678308
• Log P: 2.067831
• Molar Refractivity: 45.0732 cm^3
• Polarizability: 18.761301 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%