3-bromo-1,8-naphthyridine

• ChemBase ID: 89237
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1c2c(ccc1)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)cccn2
• InChI: InChI=1S/C8H5BrN2/c9-7-4-6-2-1-3-10-8(6)11-5-7/h1-5H
• InChIKey: PDZZZAWKYMHGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,8-naphthyridine
• IUPAC Traditional name: 3-bromo-1,8-naphthyridine
• Synonyms: 3-Bromo-1,8-naphthyridine

Database IDs

• CAS Number: 17965-78-5
• MDL Number: MFCD04113794
• PubChem SID: 162076119
• PubChem CID: 3446442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0069842
• LogD (pH = 7.4): 2.0069852
• Log P: 2.0069852
• Molar Refractivity: 47.018 cm^3
• Polarizability: 18.133308 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%