3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxyethyl)phenyl N,N-dimethylcarbamate

• ChemBase ID: 166193
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1c(cc(cc1OC(=O)N(C)C)C(O)C)OC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Oc1cc(cc(c1)C(O)C)OC(=O)N(C)C
• InChI: InChI=1S/C14H20N2O5/c1-9(17)10-6-11(20-13(18)15(2)3)8-12(7-10)21-14(19)16(4)5/h6-9,17H,1-5H3
• InChIKey: GSPOTIPIYTUHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxyethyl)phenyl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxyethyl)phenyl N,N-dimethylcarbamate
• Synonyms: Dimethylcarbamic Acid 5-(1-Hydroxyethyl)-1,3-phenylene Ester; 1-Bis-[3’,5’-(N,N-dimethylcarbamoyloxy)phenyl Etanol; 5-Des[2-(tert-butylamino)] Bambuterol-5-ethanol

Database IDs

• CAS Number: 112935-93-0
• PubChem SID: 162260326
• PubChem CID: 13932695

CALCULATED PROPERTIES

• Acid pKa: 14.577308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0646062
• LogD (pH = 7.4): 1.0646062
• Log P: 1.0646062
• Molar Refractivity: 76.4977 cm^3
• Polarizability: 29.50725 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288990

Bambuterol (B117500) impurity.

REFERENCES

• Birnbaum, S., et al.: J. Chromatography, 587, 268 (1991)