6-ethoxypyridine-3-carbonitrile

• ChemBase ID: 259190
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)C#N
• InChI: InChI=1S/C8H8N2O/c1-2-11-8-4-3-7(5-9)6-10-8/h3-4,6H,2H2,1H3
• InChIKey: RBOHCYKUZOVCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-ethoxypyridine-3-carbonitrile
• Synonyms: 6-ethoxypyridine-3-carbonitrile

Database IDs

• CAS Number: 106853-78-5
• MDL Number: MFCD09932786
• PubChem SID: 164315100
• PubChem CID: 18929445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4052637
• LogD (pH = 7.4): 1.4052638
• Log P: 1.4052638
• Molar Refractivity: 41.148 cm^3
• Polarizability: 15.625847 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
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%