3-{[(6-cyanopyridin-3-yl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile

• ChemBase ID: 300122
• Molecular Formular: C20H13N7
• Molecular Mass: 351.36412
• Monoisotopic Mass: 351.12324345
• SMILES: c1cc(c(nc1)C#N)CN(Cc1cccnc1C#N)c1ccc(nc1)C#N
• Canonical SMILES: N#Cc1ccc(cn1)N(Cc1cccnc1C#N)Cc1cccnc1C#N
• InChI: InChI=1S/C20H13N7/c21-9-17-5-6-18(12-26-17)27(13-15-3-1-7-24-19(15)10-22)14-16-4-2-8-25-20(16)11-23/h1-8,12H,13-14H2
• InChIKey: MGYJYXRHCRJQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-cyanopyridin-3-yl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile
• IUPAC Traditional name: 3-{[(6-cyanopyridin-3-yl)[(2-cyanopyridin-3-yl)methyl]amino]methyl}pyridine-2-carbonitrile
• Synonyms: 5-Bis(2-cyano-3-pyridylmethyl)amino-2-cyanopyridine

Database IDs

• MDL Number: MFCD22682983

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6030228
• LogD (pH = 7.4): 2.6030576
• Log P: 2.603058
• Molar Refractivity: 99.2899 cm^3
• Polarizability: 37.148617 Å^3
• Polar Surface Area: 113.28 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%