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

• ChemBase ID: 33905
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(c(C#N)cccn1)NCc1cnccc1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1
• InChI: InChI=1S/C12H10N4/c13-7-11-4-2-6-15-12(11)16-9-10-3-1-5-14-8-10/h1-6,8H,9H2,(H,15,16)
• InChIKey: JKRJFBGOHOQISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08547576
• PubChem SID: 160997212
• PubChem CID: 16459902

CALCULATED PROPERTIES

• Acid pKa: 16.983572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1118436
• LogD (pH = 7.4): 1.1846753
• Log P: 1.1857059
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 22.934895 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