2-[(pyridin-4-ylmethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 34220
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(cccnc1NCc1ccncc1)C#N
• Canonical SMILES: N#Cc1cccnc1NCc1ccncc1
• InChI: InChI=1S/C12H10N4/c13-8-11-2-1-5-15-12(11)16-9-10-3-6-14-7-4-10/h1-7H,9H2,(H,15,16)
• InChIKey: LOTLEDCPOAPHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-4-ylmethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(pyridin-4-ylmethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(Pyridin-4-ylmethyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD08547731
• PubChem SID: 160997527
• PubChem CID: 16460064

CALCULATED PROPERTIES

• Acid pKa: 17.063822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.074723
• LogD (pH = 7.4): 1.1840684
• Log P: 1.1857059
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 22.934639 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false