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CAS No.: | 1944-12-3 |
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Name: | FENOTEROL HYDROBROMIDE |
Molecular Structure: | |
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 |
Conditions | Yield |
---|---|
In methanol; water at 50℃; for 2h; | 97.5% |
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol Heating; | 85% |
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% |
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% |
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% |
fenoterol hydrobromide
[Cr(fenoterol(-1H))2(H2O)2]Cl*H2O
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% |
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% |
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% |
Conditions | Yield |
---|---|
With potassium methanolate |
fenoterol hydrobromide
NBD chloride
Conditions | Yield |
---|---|
With borate buffer at 60℃; for 0.333333h; pH=7.2; |
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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 %.
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. |