CAS No.36894-69-6,Labetalol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	36894-69-6
Name:	Labetalol
Article Data:	11

Formula:	C₁₉H₂₄N₂O₃
Molecular Weight:	328.411
Synonyms:	2-Hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;Ibidomide;
EINECS:	253-258-3
Density:	1.201 g/cm³
Melting Point:	188 °C
Boiling Point:	552.686 °C at 760 mmHg
Flash Point:	288.054 °C
PSA:	95.58000
LogP:	3.22660

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Specification

The Labetalol, with the CAS registry number 36894-69-6, is also known as Benzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-. It belongs to the product category of API's. Its EINECS registry number is 253-258-3. This chemical's molecular formula is C₁₉H₂₄N₂O₃ and molecular weight is 328.41. What's more, both its IUPAC name and systematic name are the same which is called 2-Hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide. This chemical is a mixed alpha/beta adrenergic antagonist, which is used to treat high blood pressure.

Physical properties about Labetalol are: (1)ACD/LogP: 2.719; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.29; (4) ACD/LogD (pH 7.4): 0.83; (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): 9.22; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 95.58 Å²; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 94.724 cm³; (15)Molar Volume: 273.557 cm³; (16)Polarizability: 37.552×10^-24cm³; (17)Surface Tension: 55.107 dyne/cm; (18)Density: 1.201 g/cm³; (19)Flash Point: 288.054 °C; (20)Enthalpy of Vaporization: 87.688 kJ/mol; (21)Boiling Point: 552.686 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(ccc1O)C(O)CNC(C)CCc2ccccc2)N
(2) InChI: InChI=1S/C19H24N2O3/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)
(3) InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	240mg/kg/14D (240mg/kg)	PERIPHERAL NERVE AND SENSATION: PARESTHESIS	British Medical Journal. Vol. 1, Pg. 580, 1978.
man	TDLo	oral	8571mg/kg/D (8571mg/kg)	BEHAVIORAL: CHANGES IN PSYCHOPHYSIOLOGICAL TESTS	British Medical Journal. Vol. 282, Pg. 1824, 1981.
mouse	LD50	intravenous	97500ug/kg (97.5mg/kg)		United States Patent Document. Vol. #5326774,
mouse	LD50	oral	660mg/kg (660mg/kg)		United States Patent Document. Vol. #5326774,
rat	LD50	intravenous	> 50mg/kg (50mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 229, 1979.
rat	LD50	oral	> 2gm/kg (2000mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 229, 1979.
women	TDLo	oral	2mg/kg (2mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	Annals of Internal Medicine. Vol. 104, Pg. 729, 1986.