2-(cyclopentyloxy)pyridine-3-carbonitrile

• ChemBase ID: 257085
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(C#N)cccn1)OC1CCCC1
• Canonical SMILES: N#Cc1cccnc1OC1CCCC1
• InChI: InChI=1S/C11H12N2O/c12-8-9-4-3-7-13-11(9)14-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6H2
• InChIKey: ZPMXJSCANAEKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(cyclopentyloxy)pyridine-3-carbonitrile
• Synonyms: 2-(cyclopentyloxy)nicotinonitrile; 2-Cyclopentyloxypyridine-3-carbonitrile; 2-Cyclopentyloxynicotinonitrile; 3-Cyano-2-cyclopentyloxypyridine; 3-氰基-2-环戊氧基吡啶

Database IDs

• CAS Number: 1016805-97-2
• MDL Number: MFCD09946128
• PubChem SID: 164312995
• PubChem CID: 24706636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4031575
• LogD (pH = 7.4): 2.4031577
• Log P: 2.4031577
• Molar Refractivity: 52.8126 cm^3
• Polarizability: 20.421589 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.356

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: 95%; 97+%