3-{[(4-cyanophenyl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile

• ChemBase ID: 300114
• Molecular Formular: C21H14N6
• Molecular Mass: 350.37606
• Monoisotopic Mass: 350.12799448
• SMILES: c1cc(c(nc1)C#N)CN(Cc1cccnc1C#N)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N(Cc1cccnc1C#N)Cc1cccnc1C#N
• InChI: InChI=1S/C21H14N6/c22-11-16-5-7-19(8-6-16)27(14-17-3-1-9-25-20(17)12-23)15-18-4-2-10-26-21(18)13-24/h1-10H,14-15H2
• InChIKey: FPDANHUWWTXQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-cyanophenyl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile
• IUPAC Traditional name: 3-{[(4-cyanophenyl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile
• Synonyms: 4-Bis(2-cyano-3-pyridylmethyl)aminobenzonitrile

Database IDs

• MDL Number: MFCD22682981

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4348645
• LogD (pH = 7.4): 3.43488
• Log P: 3.4348803
• Molar Refractivity: 101.8188 cm^3
• Polarizability: 38.03953 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%