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

• ChemBase ID: 166197
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c1c(cc(cc1OC(=O)N(C)C)C(=O)C)OC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Oc1cc(OC(=O)N(C)C)cc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O5/c1-9(17)10-6-11(20-13(18)15(2)3)8-12(7-10)21-14(19)16(4)5/h6-8H,1-5H3
• InChIKey: WTWHLMRXPNOZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-acetyl-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate
• Synonyms: N,N-Dimethylcarbamic Acid C,C'-(5-Acetyl-1,3-phenylene) Ester; Dimethylcarbamic Acid 5-Acetyl-1,3-phenylene Ester; 5-Acetyl-1,5-phenylene Bis(dimethylcarbamate); 5-Des[2-(tert-butylamino)] 5-Acetyl Bambuterol

Database IDs

• CAS Number: 81732-48-1
• PubChem SID: 162260330
• PubChem CID: 11011847

CALCULATED PROPERTIES

• Acid pKa: 15.71207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9730285
• LogD (pH = 7.4): 0.9730285
• Log P: 0.9730285
• Molar Refractivity: 75.6658 cm^3
• Polarizability: 28.95455 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289010

Bambuterol (B117500) impurity.

REFERENCES

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