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530-08-5 molecular structure
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4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol

ChemBase ID: 106
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
OC(C(NC(C)C)CC)c1cc(O)c(O)cc1
Canonical SMILES:
CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
InChI:
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChIKey:
HUYWAWARQUIQLE-UHFFFAOYSA-N

Cite this record

CBID:106 http://www.chembase.cn/molecule-106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol
IUPAC Traditional name
isoetarine
Brand Name
Beta-2
Bronkometer
Bronkosol
Dey-Lute Isoetharine
Dilabron
Etyprenaline
Isoetarin
Isoetarine
Isoetharine HCl S/F
Neoisuprel
Synonyms
Isoetarina [INN-Spanish]
Isoetarinum [INN-Latin]
Isoetharine Hcl
Isoetharine mesylate
Isoetharine
CAS Number
530-08-5
PubChem SID
46505384
160963569
PubChem CID
3762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3762 external link
DrugBank DB00221 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.005785  H Acceptors
H Donor LogD (pH = 5.5) -1.1862651 
LogD (pH = 7.4) -0.22287796  Log P 1.0474801 
Molar Refractivity 67.3405 cm3 Polarizability 26.567184 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.63  LOG S -1.88 
Solubility (Water) 3.18e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Appreciable expand Show data source
Hydrophobicity(logP)
2.2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00221 external link
Item Information
Drug Groups approved
Description Isoetharine is a selective adrenergic beta-2 agonist used as fast acting bronchodilator for emphysema, bronchitis and asthma. [PubChem]
Indication For the treatment of asthma, wheezing, and chronic asthmatic bronchitis.
Pharmacology Isoetharine is a relatively selective beta2-adrenergic bronchodilator. Isoetharine is indicated for the relief of bronchospasm associated with chronic obstructive pulmonary disease. Adrenergic bronchodilators are breathed in through the mouth to open up the bronchial tubes (air passages) of the lungs.
Toxicity Signs of overdose include tachycardia, palpitations, nausea, headache, and epinephrine-like side effects.
Affected Organisms
Humans and other mammals
References
Emerman CL, Cydulka RK, Effron D, Lukens TW, Gershman H, Boehm SP: A randomized, controlled comparison of isoetharine and albuterol in the treatment of acute asthma. Ann Emerg Med. 1991 Oct;20(10):1090-3. [Pubmed]
External Links
Wikipedia
Drugs.com

REFERENCES

REFERENCES

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  • • Emerman CL, Cydulka RK, Effron D, Lukens TW, Gershman H, Boehm SP: A randomized, controlled comparison of isoetharine and albuterol in the treatment of acute asthma. Ann Emerg Med. 1991 Oct;20(10):1090-3. Pubmed
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PATENTS

PATENTS

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INTERNET

INTERNET

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