4-ethynylquinoline

• ChemBase ID: 69331
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: n1ccc(c2ccccc12)C#C
• Canonical SMILES: C#Cc1ccnc2c1cccc2
• InChI: InChI=1S/C11H7N/c1-2-9-7-8-12-11-6-4-3-5-10(9)11/h1,3-8H
• InChIKey: WRBICKOJBASGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylquinoline
• IUPAC Traditional name: 4-ethynylquinoline
• Synonyms: 4-Ethynylquinoline; 4-ETHYNYL-QUINOLINE

Database IDs

• CAS Number: 62484-52-0
• MDL Number: MFCD08703535
• PubChem SID: 162035058
• PubChem CID: 12311932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.263983
• LogD (pH = 7.4): 2.2815073
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.647356 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%