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51022-70-9 molecular structure
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4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid

ChemBase ID: 179710
Molecular Formular: C13H23NO7S
Molecular Mass: 337.38922
Monoisotopic Mass: 337.11952308
SMILES and InChIs

SMILES:
S(=O)(=O)(O)O.c1(cc(ccc1O)[C@@H](CNC(C)(C)C)O)CO
Canonical SMILES:
OS(=O)(=O)O.OCc1cc(ccc1O)[C@@H](CNC(C)(C)C)O
InChI:
InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
InChIKey:
OVICLFZZVQVVFT-UHFFFAOYSA-N

Cite this record

CBID:179710 http://www.chembase.cn/molecule-179710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
IUPAC Traditional name
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
Synonyms
Albuterol Sulfate
Salbutamol Sulphate
CAS Number
51022-70-9
PubChem SID
164235620
PubChem CID
71753042

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 71753042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -2.306487 
LogD (pH = 7.4) -1.3223417  Log P 0.34441614 
Molar Refractivity 67.8709 cm3 Polarizability 26.575071 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 10.121162 
H Acceptors

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Beta-Adrenoceptor agonist expand Show data source
Bronchodilator expand Show data source
Salt Data
H2SO4 expand Show data source
Application(s)
Antiasthmatic agent expand Show data source
Bronchodilator expand Show data source
Muscle relaxant expand Show data source
Topical antiinflammatory agent expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Collin, D.T. et al., J. Med. Chem., 1970, 13, 674, (synth)
  • • Hartley, D. et al., J. Med. Chem., 1971, 14, 895, (abs config)
  • • Beale, J.P. et al., Cryst. Struct. Commun., 1972, 1, 71, (cryst struct)
  • • Hawkins, C.J. et al., J. Med. Chem., 1973, 16, 856, (synth, isom)
  • • Brittain, R.T. et al., Pharmacol. Biochem. Prop. Drug Subst., 1977, 1, 257, (rev, pharmacol)
  • • Pasaribu, S.J. et al., Aust. J. Chem., 1978, 31, 2629, (cmr)
  • • Aboul-Enein, H.Y. et al., Anal. Profiles Drug Subst., 1981, 10, 665, (rev, synth, anal)
  • • Ahrens, R.C. et al., Pharmacotherapy (Carlisle, Mass.), 1984, 4, 105, (rev, pharmacol)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 2937
  • • Libretto, S.E. et al., Arch. Toxicol., 1994, 68, 213, (tox, rev)
  • • Johnson, M. et al., Asthma and Rhinitis, (Eds. Busse, W.W. et al), Blackwell Science, 1995, 1278, (rev)
  • • Effenberger, F. et al., J.O.C., 1997, 62, 3867, (synth)
  • • Regla, I. et al., Synth. Commun., 1997, 27, 817-823, (synth, pmr, cmr)
  • • Handley, D.A. et al., Expert Opin. Invest. Drugs, 1998, 7, 2027
  • • J. Allergy Clin. Immunol., 1999, 104, S31-S41; S61-S68; S69-S76; S77-S84
  • • Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 758
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BQF500; SAF400
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PATENTS

PATENTS

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INTERNET

INTERNET

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