5-amino-6-chloropyridine-3-carbonitrile

• ChemBase ID: 801935
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c(cnc(c1N)Cl)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)N)Cl
• InChI: InChI=1S/C6H4ClN3/c7-6-5(9)1-4(2-8)3-10-6/h1,3H,9H2
• InChIKey: FAJCKRPVMJRUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 5-amino-6-chloropyridine-3-carbonitrile
• Synonyms: 5-AMINO-6-CHLORONICOTINONITRILE

Database IDs

• CAS Number: 1260672-23-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6069655
• LogD (pH = 7.4): 0.6069655
• Log P: 0.6069655
• Molar Refractivity: 40.1892 cm^3
• Polarizability: 14.381439 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%