5-ethynylquinoline

• ChemBase ID: 293668
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: C#Cc1c2cccnc2ccc1
• Canonical SMILES: C#Cc1cccc2c1cccn2
• InChI: InChI=1S/C11H7N/c1-2-9-5-3-7-11-10(9)6-4-8-12-11/h1,3-8H
• InChIKey: GFTBWCMHAKTOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylquinoline
• IUPAC Traditional name: 5-ethynylquinoline
• Synonyms: 5-Ethynylquinoline; (QUINOLIN-5-YL)ACETYLENE

Database IDs

• CAS Number: 103987-79-7
• MDL Number: MFCD07644616
• PubChem SID: 180679199
• PubChem CID: 45789893

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2816825
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.648249 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2775311

PROPERTIES

Product Information

• Purity: 95+%; 98%