8-bromo-5-chloro-1,6-naphthyridine

• ChemBase ID: 61492
• Molecular Formular: C8H4BrClN2
• Molecular Mass: 243.48776
• Monoisotopic Mass: 241.92463782
• SMILES: c1ccc2c(n1)c(cnc2Cl)Br
• Canonical SMILES: Brc1cnc(c2c1nccc2)Cl
• InChI: InChI=1S/C8H4BrClN2/c9-6-4-12-8(10)5-2-1-3-11-7(5)6/h1-4H
• InChIKey: LAJYLYMBZVFAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-chloro-1,6-naphthyridine
• IUPAC Traditional name: 8-bromo-5-chloro-1,6-naphthyridine
• Synonyms: 8-Bromo-5-chloro-1,6-naphthyridine

Database IDs

• CAS Number: 909649-12-3
• MDL Number: MFCD08567949
• PubChem SID: 162027233
• PubChem CID: 16093129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.506064
• LogD (pH = 7.4): 2.5062008
• Log P: 2.5062025
• Molar Refractivity: 51.3113 cm^3
• Polarizability: 20.784561 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