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CAS No.: | 32780-64-6 |
---|---|
Name: | Labetalol hydrochloride |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C19H24N2O3.ClH |
Molecular Weight: | 364.872 |
Synonyms: | Benzamide,2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-,monohydrochloride (9CI);Salicylamide,5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, monohydrochloride(8CI);5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide monohydrochloride;Amipress;Ipolab;Labelol;Labracol;Normodyne;Presdate;Pressalolo;Trandate;Vescal; |
EINECS: | 251-211-1 |
Melting Point: | 187-189° |
Boiling Point: | 552.7 °C at 760 mmHg |
Flash Point: | 288.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 36 |
PSA: | 95.58000 |
LogP: | 4.02860 |
2-hydroxy-5-
labetalol hydrochloride
Conditions | Yield |
---|---|
With hydrogen; platinum on activated charcoal; palladium oxide on charcoal In ethanol under 760 Torr; Ambient temperature; | 67% |
4-Phenyl-2-butanone
5-(N,N-dibenzylamino)acetylsalicylamide
labetalol hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; hydrogen; trimethyleneglycol In methanol; ethanol; acetic acid; ethyl acetate |
C19H22N2O3
labetalol hydrochloride
Conditions | Yield |
---|---|
Stage #1: C19H22N2O3 With water; sodium hydroxide In methanol at 1 - 20℃; for 0.5h; Stage #2: With sodium tetrahydroborate; water In methanol at 15 - 25℃; Stage #3: With hydrogenchloride In methanol; water at 20℃; for 2h; pH=2; |
labetalol hydrochloride
5-formyl-2-hydroxy-benzamide
Conditions | Yield |
---|---|
Stage #1: labetalol hydrochloride With sodium hydrogencarbonate In water Stage #2: With sodium periodate In water at 20℃; for 0.583333h; Stage #3: With hydrogenchloride In water for 0.0333333h; | 70% |
labetalol hydrochloride
(R,S)-2-hydroxy-5-<2-<(1-methyl-3-phenylpropyl)amino>ethyl>benzamide hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; hydrogen; palladium dihydroxide In ethanol under 2280 Torr; for 672h; Ambient temperature; | 47% |
labetalol hydrochloride
A
(RS)-1-methyl-3-phenylpropylamine
B
5-formyl-2-hydroxy-benzamide
Conditions | Yield |
---|---|
With sodium periodate; sodium carbonate at 25℃; for 0.166667h; |
1-methyl-2-fluoropyridinium p-toluenesulfonate
labetalol hydrochloride
Conditions | Yield |
---|---|
With triethylamine In dimethyl sulfoxide; acetonitrile at 20℃; for 0.0833333h; |
labetalol hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / water 1.2: 0.58 h / 20 °C 1.3: 0.03 h 2.1: ethanol; water View Scheme |
labetalol hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium hydrogencarbonate / water 1.2: 0.58 h / 20 °C 1.3: 0.03 h 2.1: water; N,N-dimethyl-formamide / 0.75 h / 55 °C 3.1: trifluoroacetic acid / ethanol; water / 2 h / 20 °C View Scheme |
labetalol hydrochloride
5-(2-bromoethoxymethyl)-2-hydroxybenzamide
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / water 1.2: 0.58 h / 20 °C 1.3: 0.03 h 2.1: 55 °C 2.2: 4 h / 20 - 55 °C View Scheme |
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The CAS registry number of Labetalol hydrochloride is 32780-64-6. Its EINECS registry number is 251-211-1. The IUPAC name is 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide hydrochloride. In addition, the molecular formula is C19H24N2O3.ClH and the molecular weight is 364.87. What's more, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.66; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 7.69; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 42.01 Å2; (13)Flash Point: 288.1 °C; (14)Enthalpy of Vaporization: 87.69 kJ/mol; (15)Boiling Point: 552.7 °C at 760 mmHg; (16)Vapour Pressure: 4.75E-13 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1O)C(O)CNC(C)CCc2ccccc2)N.Cl
(2)InChI: InChI=1/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
(3)InChIKey: WQVZLXWQESQGIF-UHFFFAOYAA
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | > 1500mg/kg (1500mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA GASTROINTESTINAL: NAUSEA OR VOMITING | Jitchuken Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Research Reports. Vol. 6, Pg. 273, 1980. |
man | LDLo | oral | 1620mg/kg/27W (1620mg/kg) | GASTROINTESTINAL: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | Annals of Internal Medicine. Vol. 113, Pg. 210, 1990. |
mouse | LD50 | intraperitoneal | 114mg/kg (114mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
mouse | LD50 | intravenous | 47mg/kg (47mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
mouse | LD50 | oral | 1450mg/kg (1450mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
rabbit | LD50 | intravenous | 41mg/kg (41mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
rabbit | LD50 | oral | 1250mg/kg (1250mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
rat | LD50 | intraperitoneal | 107mg/kg (107mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
rat | LD50 | intravenous | 53mg/kg (53mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Hokkaido Igaku Zasshi. Hokkaido Journal of Medical Science. Vol. 53, Pg. 15, 1978. |
rat | LD50 | oral | 2114mg/kg (2114mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 6307, 1987. |
women | LDLo | oral | 244mg/kg/76D- (244mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | American Journal of Medicine. Vol. 87, Pg. 235, 1989. |
women | LDLo | oral | 360mg/kg/60D- (360mg/kg) | Annals of Internal Medicine. Vol. 113, Pg. 210, 1990. | |
women | LDLo | oral | 360mg/kg/60D- (360mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED | Annals of Internal Medicine. Vol. 113, Pg. 210, 1990. |
women | TDLo | oral | 53mg/kg/53D-I (53mg/kg) | Annals of Internal Medicine. Vol. 113, Pg. 210, 1990. | |
women | TDLo | oral | 53mg/kg/53D-I (53mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Annals of Internal Medicine. Vol. 113, Pg. 210, 1990. |