2-(oxolan-2-ylmethoxy)pyridine-3-carbonitrile

• ChemBase ID: 257279
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c(nccc1)OCC1OCCC1)C#N
• Canonical SMILES: N#Cc1cccnc1OCC1CCCO1
• InChI: InChI=1S/C11H12N2O2/c12-7-9-3-1-5-13-11(9)15-8-10-4-2-6-14-10/h1,3,5,10H,2,4,6,8H2
• InChIKey: WBFZXXOKEFBTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(oxolan-2-ylmethoxy)pyridine-3-carbonitrile
• Synonyms: 2-(tetrahydrofuran-2-ylmethoxy)nicotinonitrile

Database IDs

• MDL Number: MFCD09948009
• PubChem SID: 164313189
• PubChem CID: 24708398

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4670446
• LogD (pH = 7.4): 1.4670448
• Log P: 1.4670448
• Molar Refractivity: 54.6541 cm^3
• Polarizability: 21.129635 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%