2-(3-amino-5-bromopyridin-2-yl)acetonitrile

• ChemBase ID: 807274
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: C(C#N)c1ncc(cc1N)Br
• Canonical SMILES: N#CCc1ncc(cc1N)Br
• InChI: InChI=1S/C7H6BrN3/c8-5-3-6(10)7(1-2-9)11-4-5/h3-4H,1,10H2
• InChIKey: XPNAYEYTCMRSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-5-bromopyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3-amino-5-bromopyridin-2-yl)acetonitrile
• Synonyms: (3-AMINO-5-BROMO-PYRIDIN-2-YL)-ACETONITRILE

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.7756288
• LogD (pH = 7.4): 0.77692044
• Log P: 0.77694756
• Molar Refractivity: 46.1392 cm^3
• Polarizability: 17.003078 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.025743
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%