2-(4-methoxyphenyl)pyridine-4-carbonitrile

• ChemBase ID: 41240
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1cnc(cc1C#N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nccc(c1)C#N
• InChI: InChI=1S/C13H10N2O/c1-16-12-4-2-11(3-5-12)13-8-10(9-14)6-7-15-13/h2-8H,1H3
• InChIKey: QMGLKQCZSCZZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyridine-4-carbonitrile
• Synonyms: 2-(4-Methoxyphenyl)isonicotinonitrile

Database IDs

• MDL Number: MFCD07366546
• PubChem SID: 162046003
• PubChem CID: 2763867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.487071
• LogD (pH = 7.4): 2.487074
• Log P: 2.487074
• Molar Refractivity: 60.8501 cm^3
• Polarizability: 24.765202 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%