7-(tributylstannyl)isoquinoline

• ChemBase ID: 65180
• Molecular Formular: C21H33NSn
• Molecular Mass: 418.19442
• Monoisotopic Mass: 419.16349406
• SMILES: c1(ccc2c(c1)cncc2)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1ccc2c(c1)cncc2)(CCCC)CCCC
• InChI: InChI=1S/C9H6N.3C4H9.Sn/c1-2-4-9-7-10-6-5-8(9)3-1;3*1-3-4-2;/h1,3-7H;3*1,3-4H2,2H3
• InChIKey: PPOVERCSHTXLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tributylstannyl)isoquinoline
• IUPAC Traditional name: 7-(tributylstannyl)isoquinoline
• Synonyms: 7-(Tributylstannyl)isoquinoline

Database IDs

• CAS Number: 1161975-56-9
• MDL Number: MFCD17015017
• PubChem SID: 162030919
• PubChem CID: 46840019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6297255
• LogD (pH = 7.4): 4.8180156
• Log P: 4.8212
• Molar Refractivity: 98.1833 cm^3
• Polarizability: 44.302303 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%