2,3-bis(pyridin-4-yl)propanenitrile

• ChemBase ID: 274156
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: N#CC(Cc1ccncc1)c1ccncc1
• Canonical SMILES: N#CC(c1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C13H11N3/c14-10-13(12-3-7-16-8-4-12)9-11-1-5-15-6-2-11/h1-8,13H,9H2
• InChIKey: OESHQDCDDFSLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(pyridin-4-yl)propanenitrile
• IUPAC Traditional name: 2,3-bis(pyridin-4-yl)propanenitrile
• Synonyms: 2,3-bis(pyridin-4-yl)propanenitrile

Database IDs

• MDL Number: MFCD18785618
• PubChem SID: 164330066
• PubChem CID: 54593045

CALCULATED PROPERTIES

• Acid pKa: 13.476992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1298178
• LogD (pH = 7.4): 1.3516139
• Log P: 1.354957
• Molar Refractivity: 61.3016 cm^3
• Polarizability: 23.489576 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.447

Product Information

• Purity: 95%