2-(5-ethynylthiophen-2-yl)pyridine

• ChemBase ID: 92537
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: s1c(ccc1c1ccccn1)C#C
• Canonical SMILES: C#Cc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C11H7NS/c1-2-9-6-7-11(13-9)10-5-3-4-8-12-10/h1,3-8H
• InChIKey: CTZZEBNNWDVUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethynylthiophen-2-yl)pyridine
• IUPAC Traditional name: 2-(5-ethynylthiophen-2-yl)pyridine
• Synonyms: 2-(5-ethynylthien-2-yl)pyridine; 2-Ethynyl-5-(pyridin-2-yl)thiophene; 2-(5-Ethynylthien-2-yl)pyridine 97%

Database IDs

• CAS Number: 132464-90-5
• MDL Number: MFCD08271876
• PubChem SID: 162079235
• PubChem CID: 15084146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.845905
• LogD (pH = 7.4): 2.849032
• Log P: 2.8490717
• Molar Refractivity: 50.5116 cm^3
• Polarizability: 21.661057 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110.5°C

Safety Information

• Storage Warning: Harmful/Toxic

Product Information

• Purity: 97%