tributyl(3-isothiocyanatophenyl)stannane

• ChemBase ID: 178933
• Molecular Formular: C19H31NSSn
• Molecular Mass: 424.22214
• Monoisotopic Mass: 425.119915
• SMILES: c1(cccc(c1)[Sn](CCCC)(CCCC)CCCC)N=C=S
• Canonical SMILES: CCCC[Sn](c1cccc(c1)N=C=S)(CCCC)CCCC
• InChI: InChI=1S/C7H4NS.3C4H9.Sn/c9-6-8-7-4-2-1-3-5-7;3*1-3-4-2;/h1-2,4-5H;3*1,3-4H2,2H3
• InChIKey: XHRHSJMUFRQMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(3-isothiocyanatophenyl)stannane
• IUPAC Traditional name: tributyl(3-isothiocyanatophenyl)stannane
• Synonyms: Tributyl(3-isothiocyanatophenyl)stannane; 3-Tri-N-butylstannyl-phenylisothiocyanate

Database IDs

• CAS Number: 145190-98-3
• PubChem SID: 164234843
• PubChem CID: 45040599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3794985
• LogD (pH = 7.4): 6.3795
• Log P: 6.3795
• Molar Refractivity: 100.9529 cm^3
• Polarizability: 43.40631 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - T773950

A compound used potentially for the radioiodination of monoclonal antibodies. Used in Antibody labelling.

REFERENCES

• Ram, S. and Buchsbaum, D.J.: Appl. Radiat. Isot., 43, 11, 1387 (1992)
• Ram, S. and Buchsbaum, D.J.: Cancer Suppl., 73, 3, 808 (1992)