6-amino-3-bromopyridine-2-carbonitrile

• ChemBase ID: 806359
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1c(c(ccc1N)Br)C#N
• Canonical SMILES: N#Cc1nc(N)ccc1Br
• InChI: InChI=1S/C6H4BrN3/c7-4-1-2-6(9)10-5(4)3-8/h1-2H,(H2,9,10)
• InChIKey: FCGPVQQWFHMKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-bromopyridine-2-carbonitrile
• IUPAC Traditional name: 6-amino-3-bromopyridine-2-carbonitrile
• Synonyms: 6-AMINO-3-BROMO-2-CYANOPYRIDINE

Database IDs

• CAS Number: 884541-48-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5317843
• LogD (pH = 7.4): 1.5318038
• Log P: 1.5318041
• Molar Refractivity: 41.8874 cm^3
• Polarizability: 15.347705 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%