2,5-dioxopyrrolidin-1-yl 3-(trimethylstannyl)benzoate

• ChemBase ID: 177946
• Molecular Formular: C14H17NO4Sn
• Molecular Mass: 381.99008
• Monoisotopic Mass: 383.01795203
• SMILES: c1cc(cc(c1)C(=O)ON1C(=O)CCC1=O)[Sn](C)(C)C
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)c1cccc(c1)[Sn](C)(C)C
• InChI: InChI=1S/C11H8NO4.3CH3.Sn/c13-9-6-7-10(14)12(9)16-11(15)8-4-2-1-3-5-8;;;;/h1-2,4-5H,6-7H2;3*1H3
• InChIKey: FAWLNYODPPEZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-(trimethylstannyl)benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-(trimethylstannyl)benzoate
• Synonyms: 1-[[3-(Trimethylstannyl)benzoyl]oxy]-2,5-pyrrolidinedione; 3-(Trimethylstannyl)benzoic Acid 2,5-dioxo-1-pyrrolidinyl Ester; N-Succinimidyl 3-Trimethylstannyl-benzoate

Database IDs

• CAS Number: 122856-01-3
• PubChem SID: 164233856
• PubChem CID: 129780

CALCULATED PROPERTIES

• Acid pKa: 17.697304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3095
• LogD (pH = 7.4): 1.3095
• Log P: 1.3095
• Molar Refractivity: 69.9316 cm^3
• Polarizability: 31.988874 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - S692025

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

REFERENCES

• Garg, P.K., et al.: Appl. Radiat. Isot., 40, 6, 485 (1989)
• Garg, P.K., et al.: Nucl. Med. Biol., 20, 4, 379 (1989)