5-ethynylisoquinoline

• ChemBase ID: 293667
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: C#Cc1cccc2c1ccnc2
• Canonical SMILES: C#Cc1cccc2c1ccnc2
• InChI: InChI=1S/C11H7N/c1-2-9-4-3-5-10-8-12-7-6-11(9)10/h1,3-8H
• InChIKey: YBMNMHGMBRLEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylisoquinoline
• IUPAC Traditional name: 5-ethynylisoquinoline
• Synonyms: 5-Ethynylisoquinoline

Database IDs

• CAS Number: 1203579-37-6
• MDL Number: MFCD07644619
• PubChem SID: 180679198
• PubChem CID: 52987631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8295581
• LogD (pH = 7.4): 1.894967
• Log P: 1.8958855
• Molar Refractivity: 45.5236 cm^3
• Polarizability: 19.64314 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%