2-(phenylamino)-2-(pyridin-3-yl)acetonitrile

• ChemBase ID: 73520
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: N#CC(c1cnccc1)Nc1ccccc1
• Canonical SMILES: N#CC(c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C13H11N3/c14-9-13(11-5-4-8-15-10-11)16-12-6-2-1-3-7-12/h1-8,10,13,16H
• InChIKey: LCJYDAGMDMNRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-2-(pyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(phenylamino)-2-(pyridin-3-yl)acetonitrile
• Synonyms: Phenylaminopyridin-3-ylacetonitrile

Database IDs

• MDL Number: MFCD06245417
• PubChem SID: 162038439
• PubChem CID: 2771728

CALCULATED PROPERTIES

• Acid pKa: 12.862191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6454566
• LogD (pH = 7.4): 1.6999578
• Log P: 1.700713
• Molar Refractivity: 63.5167 cm^3
• Polarizability: 23.691254 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic