2,5-dioxopyrrolidin-1-yl 4-methyl-3-(trimethylstannyl)benzoate

• ChemBase ID: 177936
• Molecular Formular: C15H19NO4Sn
• Molecular Mass: 396.01666
• Monoisotopic Mass: 397.03360209
• SMILES: c1c(c(cc(c1)C(=O)ON1C(=O)CCC1=O)[Sn](C)(C)C)C
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)c1ccc(c(c1)[Sn](C)(C)C)C
• InChI: InChI=1S/C12H10NO4.3CH3.Sn/c1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15;;;;/h2,4-5H,6-7H2,1H3;3*1H3
• InChIKey: WRKWBOQRWXOGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-methyl-3-(trimethylstannyl)benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-methyl-3-(trimethylstannyl)benzoate
• Synonyms: 4-Methyl-3-(trimethylstannyl)benzoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; p-MeATE; N-Succinimidyl 4-Methyl-3-trimethylstannyl Benzoate

Database IDs

• CAS Number: 1260152-46-2
• PubChem SID: 164233846
• PubChem CID: 45040425

CALCULATED PROPERTIES

• Acid pKa: 17.697306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7767
• LogD (pH = 7.4): 1.7767
• Log P: 1.7767
• Molar Refractivity: 74.9728 cm^3
• Polarizability: 33.727848 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: White Solid
• Melting Point: 81-83°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - S690625

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)