5-(tributylstannyl)isoquinoline

• ChemBase ID: 65178
• Molecular Formular: C21H33NSn
• Molecular Mass: 418.19442
• Monoisotopic Mass: 419.16349406
• SMILES: c1cc(c2c(c1)cncc2)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cccc2c1ccnc2)(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;/h1-2,4-7H;3*1,3-4H2,2H3
• InChIKey: CXWDLSVYNFAQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tributylstannyl)isoquinoline
• IUPAC Traditional name: 5-(tributylstannyl)isoquinoline
• Synonyms: 5-(Tributylstannyl)isoquinoline

Database IDs

• CAS Number: 1161976-13-1
• MDL Number: MFCD17015013
• PubChem SID: 162030917
• PubChem CID: 46840015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5994954
• LogD (pH = 7.4): 4.817332
• Log P: 4.8212
• Molar Refractivity: 98.1833 cm^3
• Polarizability: 44.30163 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%