2-methoxypyridine-4-carbonitrile

• ChemBase ID: 89906
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(cc(cc1)C#N)OC
• Canonical SMILES: COc1nccc(c1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,1H3
• InChIKey: NZAZWLSRKMDRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-4-carbonitrile
• IUPAC Traditional name: 2-methoxypyridine-4-carbonitrile
• Synonyms: 4-Cyano-2-methoxypyridine 98%; 4-CYANO-2-METHOXYPYRIDINE; 2-methoxyisonicotinonitrile

Database IDs

• CAS Number: 72716-86-0
• MDL Number: MFCD06659893
• PubChem SID: 162076761
• PubChem CID: 7204887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0484557
• LogD (pH = 7.4): 1.0484558
• Log P: 1.0484558
• Molar Refractivity: 36.3994 cm^3
• Polarizability: 13.78814 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C; 94 - 96°C
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%