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

• ChemBase ID: 807288
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: C(C#N)c1ncc(cc1N)Cl
• Canonical SMILES: N#CCc1ncc(cc1N)Cl
• InChI: InChI=1S/C7H6ClN3/c8-5-3-6(10)7(1-2-9)11-4-5/h3-4H,1,10H2
• InChIKey: HOFUXUYDYPWOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.024555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6113053
• LogD (pH = 7.4): 0.61221737
• Log P: 0.6122396
• Molar Refractivity: 43.3212 cm^3
• Polarizability: 16.016052 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%