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Fenoterol hydrobromide
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Name

Fenoterol hydrobromide

 EINECS 217-742-8
CAS No. 1944-12-3 Density N/A
PSA 92.95000 LogP 3.40660
Solubility N/A Melting Point 226-228 ºC
Formula C17H22BrNO4 Boiling Point 566 °C at 760 mmHg
Molecular Weight 384.31 Flash Point 203.1 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 1944-12-3 (FENOTEROL HYDROBROMIDE) Hazard Symbols HarmfulXn
Synonyms

1,3-Benzenediol,5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide(9CI);Benzyl alcohol, 3,5-dihydroxy-a-[[(p-hydroxy-a-methylphenethyl)amino]methyl]-, hydrobromide (8CI);1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino]ethanolhydrobromide;1-(p-Hydroxyphenyl)-2-(b-3',5'-dihydroxyphenyl-b-hydroxy)ethylaminopropane hydrobromide;Dosberotec;Fenoterol bromide;Partusisten;Phenoterol hydrobromide;

 

Fenoterol hydrobromide Synthetic route

50-00-0

formaldehyd

1944-12-3

fenoterol hydrobromide

2-<2-(p-hydroxyphenyl)-1-methyl>ethyl-1,2,3,4-tetrahydro-4,6,8-trihydroxyisoquinoline

Conditions
ConditionsYield
In methanol; water at 50℃; for 2h;97.5%
1944-12-3

fenoterol hydrobromide

100-52-7

benzaldehyde

2-[2-(4-Hydroxy-phenyl)-1-methyl-ethyl]-1-phenyl-1,2,3,4-tetrahydro-isoquinoline-4,6,8-triol

Conditions
ConditionsYield
With potassium hydroxide In ethanol Heating;85%

nickel(II) chloride hexahydrate

1944-12-3

fenoterol hydrobromide

[Ni(fenoterol(-1H))2(H2O)2]*4H2O

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;73%

copper(II) choride dihydrate

1944-12-3

fenoterol hydrobromide

[Cu(fenoterol(-1H))2]*2H2O

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;72%
7732-18-5

water

1944-12-3

fenoterol hydrobromide

manganese(ll) chloride

[Mn(fenoterol(-1H))2(H2O)2]*2H2O

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;70%

chromium chloride hexahydrate

1944-12-3

fenoterol hydrobromide

1240912-46-2

[Cr(fenoterol(-1H))2(H2O)2]Cl*H2O

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;68%

zinc(II) chloride dihydrate

1944-12-3

fenoterol hydrobromide

1240912-59-7

[Zn(fenoterol(-1H))2(H2O)2]

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;65%

cobalt(II) chloride hexahydrate

1944-12-3

fenoterol hydrobromide

[Co(fenoterol(-1H))2(H2O)2]*4H2O

Conditions
ConditionsYield
In ethanol; water hot soln. of metal salt (60°C) in EtOH-H2O mixt. (1:1) added to hot soln. (60°C) of ligand in the same solvent; mixt. stirred under reflux for 1 h; ppt. filtered; washed (EtOH/H2O (1:1), Et2O); elem. anal.;62%
762-49-2

2-fluoroethyl bromide

1944-12-3

fenoterol hydrobromide

5-(2-{2-[4-(2-[19F]fluoroethoxy)phenyl]-1-methylethylamino}-1-hydroxyethyl)benzene-1,3-diol

Conditions
ConditionsYield
With potassium methanolate
1944-12-3

fenoterol hydrobromide

10199-89-0

NBD chloride

5-{1-hydroxy-2-[[2-(4-hydroxy-phenyl)-1-methyl-ethyl]-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-amino]-ethyl}-benzene-1,3-diol; hydrochloride

Conditions
ConditionsYield
With borate buffer at 60℃; for 0.333333h; pH=7.2;

Fenoterol hydrobromide Specification

 The Fenoterol hydrobromide, with the CAS registry number 1944-12-3, is also known as 1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide (1:1). It belongs to the product categories of Adrenoceptor; Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 217-742-8. This chemical's molecular formula is C17H22BrNO4 and molecular weight is 384.26. What's more, both its IUPAC name and systematic name are the same which is called 5-[1-Hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol hydrobromide.

Physical properties about Fenoterol hydrobromide are: (1)ACD/LogP: 0.888; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.07 ; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.79; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 36.92 Å2; (13)Flash Point: 203.1 °C; (14)Enthalpy of Vaporization: 89.43 kJ/mol; (15)Boiling Point: 566 °C at 760 mmHg; (16)Vapour Pressure: 1.19E-13 mmHg at 25 °C.

Uses of Fenoterol hydrobromide: (1) it is used used to make adrenoceptor; (2) it is used to produce other chemicals. For example, it can react with formaldehyde to get 2-[2-(4-hydroxy-phenyl)-1-methyl-ethyl]-1,2,3,4-tetrahydro-isoquinoline-4,6,8-triol; hydrobromide. This reaction needs solvents methanol, H2O at temperature of 50 °C. The reaction time is 2 hours. The yield is 97.5 %.

Fenoterol hydrobromide can react with formaldehyde to get 2-[2-(4-hydroxy-phenyl)-1-methyl-ethyl]-1,2,3,4-tetrahydro-isoquinoline-4,6,8-triol; hydrobromide.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it is harmful if swallowed. Therefore, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)Cc2ccc(O)cc2
(2) 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
(3) InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 150mg/kg (150mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.
mouse LD50 intraperitoneal 260mg/kg (260mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.
mouse LD50 intravenous 42mg/kg (42mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.
mouse LD50 oral 1990mg/kg (1990mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.
mouse LD50 subcutaneous 1100mg/kg (1100mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.
rabbit LD50 oral 5113mg/kg (5113mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.
rat LD50 intraperitoneal 500mg/kg (500mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.
rat LD50 intravenous 65mg/kg (65mg/kg) CARDIAC: OTHER CHANGES Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 542, 1980.
rat LD50 oral 1600mg/kg (1600mg/kg) CARDIAC: OTHER CHANGES Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 542, 1980.
rat LD50 subcutaneous 1080mg/kg (1080mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1140, 1984.

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