Name: FENOTEROL HYDROBROMIDE
SKU: 1944-12-3

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Basic Information

Molecular Structure:
CAS No.:	1944-12-3
Name:	FENOTEROL HYDROBROMIDE

Formula:	C₁₇H₂₂BrNO₄
Molecular Weight:	384.31
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;
EINECS:	217-742-8
Melting Point:	226-228 ºC
Boiling Point:	566 °C at 760 mmHg
Flash Point:	203.1 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	92.95000
LogP:	3.40660

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

Conditions	Yield
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

Conditions	Yield
With potassium hydroxide In ethanol Heating;	85%

: nickel(II) chloride hexahydrate

: 1944-12-3
fenoterol hydrobromide

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

...Expand

: chromium chloride hexahydrate

: 1944-12-3
fenoterol hydrobromide

: 1240912-46-2
[Cr(fenoterol(-1H))2(H2O)2]Cl*H2O

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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.