2-(2-cyclopentylethynyl)pyridine

• ChemBase ID: 298443
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1ccnc(c1)C#CC1CCCC1
• Canonical SMILES: C1CCC(C1)C#Cc1ccccn1
• InChI: InChI=1S/C12H13N/c1-2-6-11(5-1)8-9-12-7-3-4-10-13-12/h3-4,7,10-11H,1-2,5-6H2
• InChIKey: MYQMTCUHSRGXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopentylethynyl)pyridine
• IUPAC Traditional name: 2-(2-cyclopentylethynyl)pyridine
• Synonyms: 2-(Cyclopentylethynyl)pyridine; 2-(环戊基乙炔基)吡啶

Database IDs

• CAS Number: 865173-44-0
• MDL Number: MFCD17677348
• PubChem SID: 180683974
• PubChem CID: 21916613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2808127
• LogD (pH = 7.4): 3.2856266
• Log P: 3.2856884
• Molar Refractivity: 50.7516 cm^3
• Polarizability: 20.514227 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%