3-[2-(trimethylsilyl)ethynyl]isoquinoline

• ChemBase ID: 292964
• Molecular Formular: C14H15NSi
• Molecular Mass: 225.3611
• Monoisotopic Mass: 225.09737602
• SMILES: C[Si](C)(C)C#Cc1cc2c(cccc2)cn1
• Canonical SMILES: C[Si](C#Cc1ncc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C14H15NSi/c1-16(2,3)9-8-14-10-12-6-4-5-7-13(12)11-15-14/h4-7,10-11H,1-3H3
• InChIKey: DCTOSPSCGVALNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylsilyl)ethynyl]isoquinoline
• IUPAC Traditional name: 3-[2-(trimethylsilyl)ethynyl]isoquinoline
• Synonyms: 3-((Trimethylsilyl)ethynyl)isoquinoline

Database IDs

• CAS Number: 86521-11-1
• PubChem SID: 180678495
• PubChem CID: 13081740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1271544
• LogD (pH = 7.4): 4.1350975
• Log P: 4.1352
• Molar Refractivity: 60.2159 cm^3
• Polarizability: 28.068624 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%