6-(oxan-4-yloxy)pyridine-3-carbonitrile

• ChemBase ID: 75921
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(ccc(c1)C#N)OC1CCOCC1
• Canonical SMILES: N#Cc1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C11H12N2O2/c12-7-9-1-2-11(13-8-9)15-10-3-5-14-6-4-10/h1-2,8,10H,3-6H2
• InChIKey: CCEWHGWDICBASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxan-4-yloxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(oxan-4-yloxy)pyridine-3-carbonitrile
• Synonyms: 6-(tetrahydropyran-4-yloxy)nicotinonitrile; 6-(Tetrahydro-2H-pyran-4-yloxy)pyridine-3-carbonitrile; 6-(Tetrahydro-2H-pyran-4-yloxy)nicotinonitrile 97%

Database IDs

• CAS Number: 884507-60-2
• MDL Number: MFCD09702388
• PubChem SID: 162040839
• PubChem CID: 24229580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0096418
• LogD (pH = 7.4): 1.0096419
• Log P: 1.0096419
• Molar Refractivity: 54.8749 cm^3
• Polarizability: 21.127077 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-135°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%