chloromethyl ethyl carbonate

• ChemBase ID: 164430
• Molecular Formular: C4H7ClO3
• Molecular Mass: 138.54958
• Monoisotopic Mass: 138.00837176
• SMILES: C(OC(=O)OCCl)C
• Canonical SMILES: CCOC(=O)OCCl
• InChI: InChI=1S/C4H7ClO3/c1-2-7-4(6)8-3-5/h2-3H2,1H3
• InChIKey: RTFGZMKXMSDULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl ethyl carbonate
• IUPAC Traditional name: chloromethyl ethyl carbonate
• Synonyms: Carbonic Acid Chloromethyl Ethyl Ester; Chloromethyl Ethyl Carbonate

Database IDs

• CAS Number: 35179-98-7
• MDL Number: MFCD00137995
• PubChem SID: 162258565
• PubChem CID: 5325479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5124044
• LogD (pH = 7.4): 1.5124044
• Log P: 1.5124044
• Molar Refractivity: 28.4244 cm^3
• Polarizability: 11.583411 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - C369300

A reagent used in the preparation of hepatitis C virus NS3 protease inhibitors and PMPA prodrugs with antiretroviral activity.

REFERENCES

• Sheng, X. et al.: Bioorg, Med. Chem. Lett., 169, 3453 (2009)
• Arimilli, M.N. et al.: Antiviral Chem. Chemother., 8, 557 (2009)