4-methoxypyridine-2-carbonitrile

• ChemBase ID: 92781
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(cc(cc1)OC)C#N
• Canonical SMILES: COc1ccnc(c1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-2-3-9-6(4-7)5-8/h2-4H,1H3
• InChIKey: PWGGPHUKKQTXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 4-methoxypyridine-2-carbonitrile
• Synonyms: 4-methoxypicolinonitrile; 4-Methoxypicolinonitrile; 4-Methoxypyridine-2-carbonitrile 98%

Database IDs

• CAS Number: 36057-44-0
• MDL Number: MFCD08062857
• PubChem SID: 162079479
• PubChem CID: 13415156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8394644
• LogD (pH = 7.4): 0.8398438
• Log P: 0.83984864
• Molar Refractivity: 35.7139 cm^3
• Polarizability: 13.788131 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%