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Labetalol hydrochloride

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Name

Labetalol hydrochloride

EINECS 251-211-1
CAS No. 32780-64-6 Density
Solubility Melting Point
Formula C19H24N2O3.ClH Boiling Point 552.7 °C at 760 mmHg
Molecular Weight 364.87 Flash Point 288.1 °C
Transport Information Appearance
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 32780-64-6 (Benzamide,2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, hydrochloride(1:1)) Hazard Symbols HarmfulXn
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;

 

Labetalol hydrochloride Specification

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.

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