8-ethynylquinoline

• ChemBase ID: 288726
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: C#Cc1c2ncccc2ccc1
• Canonical SMILES: C#Cc1cccc2c1nccc2
• InChI: InChI=1S/C11H7N/c1-2-9-5-3-6-10-7-4-8-12-11(9)10/h1,3-8H
• InChIKey: PBKFDEMENCIDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethynylquinoline
• IUPAC Traditional name: 8-ethynylquinoline
• Synonyms: 8-Ethynylquinoline

Database IDs

• CAS Number: 103987-81-1
• MDL Number: MFCD08703597
• PubChem SID: 180674257
• PubChem CID: 53338769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2798398
• LogD (pH = 7.4): 2.2817118
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.65084 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%