chloromethyl methyl carbonate

• ChemBase ID: 164431
• Molecular Formular: C3H5ClO3
• Molecular Mass: 124.523
• Monoisotopic Mass: 123.9927217
• SMILES: O(C(=O)OCCl)C
• Canonical SMILES: COC(=O)OCCl
• InChI: InChI=1S/C3H5ClO3/c1-6-3(5)7-2-4/h2H2,1H3
• InChIKey: MFSHZGFPADYOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl methyl carbonate
• IUPAC Traditional name: chloromethyl methyl carbonate
• Synonyms: Carbonic Acid Chloromethyl Methyl Ester; Methoxycarbonyloxymethyl Chloride; Methyl Chloromethyl Carbonate; Chloromethyl Methyl Carbonate

Database IDs

• CAS Number: 40510-81-4
• MDL Number: MFCD19232041
• PubChem SID: 162258566
• PubChem CID: 14787050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1555965
• LogD (pH = 7.4): 1.1555965
• Log P: 1.1555965
• Molar Refractivity: 23.6758 cm^3
• Polarizability: 9.79311 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C369305

A reagent used in the preparation of prodrugs of diacidic nonpeptide angiotensin II antagonist as well as pyrrolothiazole platelet activating factor antagonist.

REFERENCES

• Aungst, B.J. et al.: Pharmac. Res., 12, 763 (1996)
• Davidsen, S.K. et al.: J. Med. Chem., 37, 4423 (1996)