iodomethyl 2,2-dimethylpropanoate

• ChemBase ID: 171681
• Molecular Formular: C6H11IO2
• Molecular Mass: 242.05481
• Monoisotopic Mass: 241.98037759
• SMILES: O(C(=O)C(C)(C)C)CI
• Canonical SMILES: ICOC(=O)C(C)(C)C
• InChI: InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
• InChIKey: PELJISAVHGXLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iodomethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: iodomethyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid Iodomethyl Ester; (Pivaloyloxy)methyl Iodide; 2,2-Dimethylpropionic Acid Iodomethyl Ester; Iodomethyl 2,2-Dimethylpropanoate; Iodomethyl Pivalate; iodomethyl 2,2-dimethylpropanoate

Database IDs

• CAS Number: 53064-79-2
• MDL Number: MFCD02179270
• PubChem SID: 164227591
• PubChem CID: 104401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7514827
• LogD (pH = 7.4): 2.7514827
• Log P: 2.7514827
• Molar Refractivity: 43.7854 cm^3
• Polarizability: 17.758898 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Liquid
• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - I708750

Reagent used for the addition of pivaloyl group.

REFERENCES

• Yamada, M., et al.: Chem. Pharm. Bull., 54, 58 (2006)
• Coughlin, J., et al.: Bioorg. Med. Chem. Lett., 20, 1783 (2006)
• Dang, Q., et al.: J. Med. Chem., 53, 441 (2006)