4-chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile

• ChemBase ID: 799460
• Molecular Formular: C9H3ClFN3
• Molecular Mass: 207.5916232
• Monoisotopic Mass: 206.99995301
• SMILES: c1(cnc2cnc(cc2c1Cl)F)C#N
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(nc2)F
• InChI: InChI=1S/C9H3ClFN3/c10-9-5(2-12)3-13-7-4-14-8(11)1-6(7)9/h1,3-4H
• InChIKey: XJFIAYNKSIJCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile
• Synonyms: 4-chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 305371-18-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9100015
• LogD (pH = 7.4): 1.9100015
• Log P: 1.9100015
• Molar Refractivity: 49.5799 cm^3
• Polarizability: 19.473923 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%