3-[2-(tert-butylamino)-1-hydroxyethyl]-5-hydroxyphenyl N,N-dimethylcarbamate hydrochloride

• ChemBase ID: 161110
• Molecular Formular: C15H25ClN2O4
• Molecular Mass: 332.823
• Monoisotopic Mass: 332.15028497
• SMILES: c1c(cc(cc1O)C(CNC(C)(C)C)O)OC(=O)N(C)C.Cl
• Canonical SMILES: Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C15H24N2O4.ClH/c1-15(2,3)16-9-13(19)10-6-11(18)8-12(7-10)21-14(20)17(4)5;/h6-8,13,16,18-19H,9H2,1-5H3;1H
• InChIKey: JVIRNXYMUZQGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-hydroxyphenyl N,N-dimethylcarbamate hydrochloride
• IUPAC Traditional name: 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-hydroxyphenyl N,N-dimethylcarbamate hydrochloride
• Synonyms: Dimethylcarbamic Acid 3-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-5-hydroxyphenyl Ester; D 2439; Bambuterol Monocarbamate

Database IDs

• CAS Number: 81732-52-7
• PubChem SID: 162255245
• PubChem CID: 13932693

CALCULATED PROPERTIES

• Acid pKa: 8.629268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7783806
• LogD (pH = 7.4): -0.6026244
• Log P: 0.42888597
• Molar Refractivity: 80.6575 cm^3
• Polarizability: 31.540247 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B117515

Bambuterol (B117500) impurity.

REFERENCES

• Wannerberg, O., et al.: J. Chromatography, 435, 199 (1988)