2-(cyclohexyloxy)pyridine-3-carbonitrile

• ChemBase ID: 298144
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1cc(c(nc1)OC1CCCCC1)C#N
• Canonical SMILES: N#Cc1cccnc1OC1CCCCC1
• InChI: InChI=1S/C12H14N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7H2
• InChIKey: VVMPGKGYTJRBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(cyclohexyloxy)pyridine-3-carbonitrile
• Synonyms: 2-Cyclohexyloxypyridine-3-carbonitrile; 2-Cyclohexyloxynicotinonitrile; 3-Cyano-2-cyclohexyloxypyridine; 3-氰基-2-环己氧基吡啶

Database IDs

• CAS Number: 1016812-22-8
• MDL Number: MFCD09943149
• PubChem SID: 180683675
• PubChem CID: 24703886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.847726
• LogD (pH = 7.4): 2.8477263
• Log P: 2.8477263
• Molar Refractivity: 57.4136 cm^3
• Polarizability: 22.262573 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97+%