2-{[(2-chlorophenyl)methyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 33901
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(c(C#N)cccn1)NCc1c(Cl)cccc1
• Canonical SMILES: N#Cc1cccnc1NCc1ccccc1Cl
• InChI: InChI=1S/C13H10ClN3/c14-12-6-2-1-4-11(12)9-17-13-10(8-15)5-3-7-16-13/h1-7H,9H2,(H,16,17)
• InChIKey: GSKYOEOXVRYLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[(2-chlorophenyl)methyl]amino}pyridine-3-carbonitrile; 2-[(2-Chlorobenzyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455272
• PubChem SID: 160997208
• PubChem CID: 17221183

CALCULATED PROPERTIES

• Acid pKa: 16.986427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0061405
• LogD (pH = 7.4): 3.007407
• Log P: 3.007423
• Molar Refractivity: 69.5474 cm^3
• Polarizability: 25.70013 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%