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| CAS No.: | 36894-69-6 |
|---|---|
| Name: | Labetalol |
| Molecular Structure: | |
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| 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. |