2-[(3-chlorophenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 57847
• Molecular Formular: C14H12ClN3
• Molecular Mass: 257.71818
• Monoisotopic Mass: 257.07197508
• SMILES: c1c(nc(c(c1C)C#N)Nc1cc(ccc1)Cl)C
• Canonical SMILES: N#Cc1c(C)cc(nc1Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C14H12ClN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)
• InChIKey: FZDCLHNDWSJPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3-chlorophenyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(3-Chlorophenyl)amino]-4,6-dimethylnicotinonitrile

Database IDs

• MDL Number: MFCD01062649
• PubChem SID: 162062610
• PubChem CID: 750155

CALCULATED PROPERTIES

• Acid pKa: 14.824509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8905141
• LogD (pH = 7.4): 3.8948338
• Log P: 3.894889
• Molar Refractivity: 72.8599 cm^3
• Polarizability: 27.38407 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false