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Stiripentol

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Stiripentol

EINECS 256-480-9
CAS No. 49763-96-4 Density 1.139 g/cm3
Solubility Melting Point 73-74 °C
Formula C14H18O3 Boiling Point 365.4 °C at 760 mmHg
Molecular Weight 234.2909 Flash Point 174.8 °C
Transport Information Appearance white solid
Safety Risk Codes
Molecular Structure Molecular Structure of 49763-96-4 (Stiripentol) Hazard Symbols
Synonyms

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol;Estiripentol [INN-Spanish];4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol;1-Penten-3-ol, 4,4-dimethyl-1-(3,4-methylenedioxyphenyl)-;Stiripentol [USAN:INN];BCX 2600;1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-;5-19-02-00640 (Beilstein Handbook Reference);Stiripentolum [INN-Latin];(E)-1-benzo[1,3]dioxol-5-yl-4,4-dimethyl-pent-1-en-3-ol;1-Penten-3-ol,1-(1,3-benzodioxol-5-yl)-4,4- dimethyl-;

 

Stiripentol Specification

The IUPAC name of Stiripentol is (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol. With the CAS registry number 49763-96-4, it is also named as 4,4-Dimethyl-1-[(3,4-methylenedioxy)phenyl]-1-penten-3-ol. Besides, the product's categories are intermediates & fine chemicals and pharmaceuticals. It is white solid. Besides, its molecular formula is C14H18O3 and its molecular weight is 234.29. In adition, this chemical is an anticonvulsant drug used in the treatment of epilepsy. It also may be used to treat refractory childhood epilepsy in conjunction with carbamazepine.

The other characteristics of Stiripentol can be summarized as: (1)EINECS: 256-480-9; (2)ACD/LogP: 3.39; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.39; (5)ACD/LogD (pH 7.4): 3.39; (6)ACD/BCF (pH 5.5): 223.18; (7)ACD/BCF (pH 7.4): 223.18; (8)ACD/KOC (pH 5.5): 1670.23; (9)ACD/KOC (pH 7.4): 1670.23; (10)H bond acceptors: 3; (11)H bond donors: 1; (12)Freely Rotating Bonds: 4; (13)Polar Surface Area: 27.69 Å2; (14)Index of Refraction: 1.578; (15)Molar Refractivity: 68.29 cm3; (16)Molar Volume: 205.5 cm3; (17)Polarizability: 27.07×10-24cm3; (18)Surface Tension: 45.5 dyne/cm; (19)Density: 1.139 g/cm3; (20)Flash Point: 174.8 °C; (21)Melting Point: 73-74 °C; (22)Enthalpy of Vaporization: 64.54 kJ/mol; (23)Boiling Point: 365.4 °C at 760 mmHg; (24)Vapour Pressure: 5.54E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O1c2ccc(cc2OC1)/C=C/C(O)C(C)(C)C
(2)InChI:InChI=1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+
(3)InChIKey:IBLNKMRFIPWSOY-FNORWQNLBD
(4)Std. InChI:InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+
(5)Std. InChIKey:IBLNKMRFIPWSOY-FNORWQNLSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1250mg/kg (1250mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 41, 1978.
mouse LD50 intravenous 72mg/kg (72mg/kg) BEHAVIORAL: ANTICONVULSANT Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 199, 1984.
mouse LD50 oral > 5gm/kg (5000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 199, 1984.
rat LD50 intraperitoneal 1471mg/kg (1471mg/kg) BEHAVIORAL: ANTICONVULSANT Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 199, 1984.
rat LD50 oral > 3gm/kg (3000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 199, 1984.

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