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13392-18-2 molecular structure
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5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide

ChemBase ID: 105004
Molecular Formular: C17H22BrNO4
Molecular Mass: 384.26488
Monoisotopic Mass: 383.07322019
SMILES and InChIs

SMILES:
Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
Canonical SMILES:
CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O.Br
InChI:
InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H
InChIKey:
SGZRQMALQBXAIQ-UHFFFAOYSA-N

Cite this record

CBID:105004 http://www.chembase.cn/molecule-105004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
IUPAC Traditional name
fenoterol hydrobromide
Synonyms
2-(3,5-Dihydroxyphenyl)-2-hydroxy-2′-(4-hydroxyphenyl)-1′-methyldiethylamine hydrobromide
Fenoterol hydrobromide
5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol Hydrobromide
1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino]ethanol Hydrobromide
Airum
Berotec
Dosberotec
Fenoterol Bromide
Partusisten
Phenoterol Hydrobromide
Th 1165a
2-(3,5-Dihydroxyphenyl)-2-hydroxy-2'-(4-hydroxyphenyl)-1'-methyldiethylamine hydrobromide
FENOTEROL HYDROBROMIDE
非诺特罗 氢溴酸盐
CAS Number
13392-18-2
1944-12-3
EC Number
217-742-8
MDL Number
MFCD00079288
PubChem SID
162091820
24278431
PubChem CID
5702161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.845504  H Acceptors
H Donor LogD (pH = 5.5) -0.75285935 
LogD (pH = 7.4) 0.33011234  Log P 1.4733138 
Molar Refractivity 84.9976 cm3 Polarizability 33.004528 Å3
Polar Surface Area 92.95 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
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
226-228°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
DO1490000 expand Show data source
DO1500000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ADRB2(154) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02158039 external link
(2-[3,5-Dihydroxyphenyl]-2- hydroxy-2'-[4-hydroxyphenyl]- 1'-methyldiethylamine) Hydrobromide
Sigma Aldrich - F1016 external link
Biochem/physiol Actions
β2-adrenoceptor agonist; bronchodilator.
Toronto Research Chemicals - F248850 external link
An β2-adrenergic agonist. Bronchodilator; tocolytic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schuster, B., et al. Arzneim.-Forsch., 19, 1905 (1969)
  • • Gerris, J., et al.: Eur. J. Clin. Pharmacol., 18, 443 (1969)
  • • Heel, R.C., et al.: Drugs, 15, 3 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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