3-methoxypyridine-2-carbonitrile

• ChemBase ID: 21377
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c(cccn1)OC)C#N
• Canonical SMILES: COc1cccnc1C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-3-2-4-9-6(7)5-8/h2-4H,1H3
• InChIKey: BEETZOYEGNNBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 3-methoxypyridine-2-carbonitrile
• Synonyms: 2-Cyano-3-methoxypyridine; 3-Methoxypicolinonitrile

Database IDs

• CAS Number: 24059-89-0
• MDL Number: MFCD07374875
• PubChem SID: 160984684
• PubChem CID: 11332493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8398341
• LogD (pH = 7.4): 0.83984846
• Log P: 0.83984864
• Molar Refractivity: 35.7139 cm^3
• Polarizability: 13.793037 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%