chloromethyl N,N-diethylcarbamate

• ChemBase ID: 164312
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: N(C(=O)OCCl)(CC)CC
• Canonical SMILES: ClCOC(=O)N(CC)CC
• InChI: InChI=1S/C6H12ClNO2/c1-3-8(4-2)6(9)10-5-7/h3-5H2,1-2H3
• InChIKey: INYBDSYHTPGUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl N,N-diethylcarbamate
• IUPAC Traditional name: chloromethyl N,N-diethylcarbamate
• Synonyms: Diethyl-carbamic Acid Chloromethyl Ester; Chloromethyl Diethylcarbamate

Database IDs

• CAS Number: 133217-92-2
• PubChem SID: 162258447
• PubChem CID: 14800940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3637278
• LogD (pH = 7.4): 1.3637278
• Log P: 1.3637278
• Molar Refractivity: 40.0195 cm^3
• Polarizability: 15.603223 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether
• Apperance: Clear Oil

DETAILS

Toronto Research Chemicals - C369125

Intermediates in prodrug synthesis.

REFERENCES

• Folkmann, M. & Lund, F.; Synthesis 12, 1159 (1990)