Home > Compound List > Compound details
81732-46-9 molecular structure
click picture or here to close

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

ChemBase ID: 154167
Molecular Formular: C18H30ClN3O5
Molecular Mass: 403.9009
Monoisotopic Mass: 403.18739876
SMILES and InChIs

SMILES:
CC(C)(C)NCC(c1cc(cc(c1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl
Canonical SMILES:
O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O.Cl
InChI:
InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
InChIKey:
LBARATORRVNNQM-UHFFFAOYSA-N

Cite this record

CBID:154167 http://www.chembase.cn/molecule-154167.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate hydrochloride
IUPAC Traditional name
bambuterol hydrochloride
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate hydrochloride
Synonyms
Dimethylcarbmic acid 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-phenylene ester
Bambuterol hydrochloride
N,N-Dimethylcarbamic Acid 3-[[(Dimethylamino)carbonyl]oxy]-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]phenyl Ester Hydrochloride
Dimethylcarbamic Acid 5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,3-phenylene Ester Monohydrochloride
Bambec
KWD 2183
Bambuterol Hydrochloride
CAS Number
81732-46-9
81732-65-2
MDL Number
MFCD03427293
PubChem SID
162248306
PubChem CID
54765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.909502  H Acceptors
H Donor LogD (pH = 5.5) -1.7781748 
LogD (pH = 7.4) -0.69715315  Log P 1.3973545 
Molar Refractivity 98.2791 cm3 Polarizability 38.362434 Å3
Polar Surface Area 91.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: soluble ~33 mg/mL expand Show data source
Methanol expand Show data source
Apperance
off-white powder expand Show data source
White Solid expand Show data source
Melting Point
222-224°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Mechanism of Action
Beta 2 -Adrenoceptor agonist expand Show data source
Bronchodilator expand Show data source
Purity
>98% (HPLC) expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Antiasthmatic expand Show data source
Bronchodilator expand Show data source
Linear Formula
C18H29N3O5 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - B8684 external link
Biochem/physiol Actions
β-adrenoceptor agonist; bronchodilator; anti-asthmatic; terbutaline prodrug
Toronto Research Chemicals - B117500 external link
Ester prodrug of the β2-adrenergic agonist Terbutaline (T109750). Bronchodilator.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ollsson, O.A.T., et al.: Pharm. Res., 19, (1984)
  • • Persson, G., et al.: Eur. Respir. J., 1, 223 (1984)
  • • Persson, H. et al., Acta Med. Scand., Suppl., 1970, 11, (pharmacol)
  • • Svensson, L.A. et al., Kem. Tidskr., 1971, 83, 30, (synth, rev)
  • • Wetterlin, K., J. Med. Chem., 1972, 15, 1182, (resoln)
  • • Cattabeni, F. et al., Adv. Mass Spectrom. Biochem. Med., Proc. Int. Symp. Mass Spectrom. Biochem. Med. 2nd, 3rd, 1976, 1, 517, (ms)
  • • McPhillips, J.J., Pharmacol. Biochem. Prop. Drug Subst., 1977, 1, 311, (rev)
  • • LeFerink, J.G. et al., Arzneim.-Forsch., 1982, 32, 159, (pharmacol)
  • • Eur. Pat., 1982, 43 807; CA, 96, 199263, (Bambuterol)
  • • Svensson, L.A., Acta Pharm. Suec., 1987, 24, 333, (rev, Bambuterol)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 2532
  • • Ahujo, S. et al., Anal. Profiles Drug Subst., 1990, 19, 601, (Bambuterol, rev)
  • • Bauer, C.A. et al., Drugs of Today (Barcelona), 1992, 28, 547, (Bambuterol, rev)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1241; 1257
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TAN100; TAN250
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle