7-[2-(trimethylsilyl)ethynyl]isoquinoline

• ChemBase ID: 292971
• Molecular Formular: C14H15NSi
• Molecular Mass: 225.3611
• Monoisotopic Mass: 225.09737602
• SMILES: C[Si](C)(C)C#Cc1cc2c(ccnc2)cc1
• Canonical SMILES: C[Si](C#Cc1ccc2c(c1)cncc2)(C)C
• InChI: InChI=1S/C14H15NSi/c1-16(2,3)9-7-12-4-5-13-6-8-15-11-14(13)10-12/h4-6,8,10-11H,1-3H3
• InChIKey: RUHASTVPYFVVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(trimethylsilyl)ethynyl]isoquinoline
• IUPAC Traditional name: 7-[2-(trimethylsilyl)ethynyl]isoquinoline
• Synonyms: 7-((Trimethylsilyl)ethynyl)isoquinoline

Database IDs

• CAS Number: 1197193-97-7
• PubChem SID: 180678502
• PubChem CID: 70700940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5360827
• LogD (pH = 7.4): 3.7327287
• Log P: 3.7361
• Molar Refractivity: 60.5879 cm^3
• Polarizability: 28.064934 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%