5-methoxypyridine-2-carbonitrile

• ChemBase ID: 92319
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(ccc(c1)OC)C#N
• Canonical SMILES: COc1ccc(nc1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-3-2-6(4-8)9-5-7/h2-3,5H,1H3
• InChIKey: XUGRSPXJFBZQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 5-methoxypyridine-2-carbonitrile
• Synonyms: 2-Cyano-5-methoxypyridine; 5-Methoxypicolinonitrile; 5-Methoxypyridine-2-carbonitrile; 2-CYANO-5-METHOXYPYRIDINE

Database IDs

• CAS Number: 89809-63-2
• MDL Number: MFCD08543467
• PubChem SID: 162079017
• PubChem CID: 13144279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83984476
• LogD (pH = 7.4): 0.8398486
• Log P: 0.83984864
• Molar Refractivity: 35.7139 cm^3
• Polarizability: 13.790767 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%