2-(3,4-dimethylphenoxy)pyridine-4-carbonitrile

• ChemBase ID: 256852
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: N#Cc1cc(ncc1)Oc1cc(c(cc1)C)C
• Canonical SMILES: N#Cc1ccnc(c1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H12N2O/c1-10-3-4-13(7-11(10)2)17-14-8-12(9-15)5-6-16-14/h3-8H,1-2H3
• InChIKey: LZZRKQSETUOZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)pyridine-4-carbonitrile
• Synonyms: 2-(3,4-dimethylphenoxy)isonicotinonitrile

Database IDs

• MDL Number: MFCD09944940
• PubChem SID: 164312762
• PubChem CID: 24705532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.733257
• LogD (pH = 7.4): 3.733257
• Log P: 3.733257
• Molar Refractivity: 66.2594 cm^3
• Polarizability: 25.123413 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%