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Zileuton

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Name

Zileuton

EINECS 601-087-3
CAS No. 111406-87-2 Density 1.401 g/cm3
PSA 94.80000 LogP 3.43250
Solubility N/A Melting Point 157-158 °C
Formula C11H12N2O2S Boiling Point 449.4 °C at 760 mmHg
Molecular Weight 236.294 Flash Point 225.6 °C
Transport Information N/A Appearance crystalline solid
Safety 26 Risk Codes 22-36
Molecular Structure Molecular Structure of 111406-87-2 (Zileuton) Hazard Symbols Xn
Synonyms

A64077;Leutrol;N-(1-Benzo[b]thien-2-ylethyl)-N-hydroxyurea;Urea,N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-;Zyflo;

Article Data 17

Zileuton History

 Zileuton was introduced by Abbott Laboratories in 1996 and is now marketed in two formulations by Cornerstone Therapeutics Inc. under the brand names ZYFLO and ZYFLO CR.

Zileuton Specification

The Zileuton, with the CAS registry number 111406-87-2,is also known as 1-(1-Benzothiophen-2-ylethyl)-1-hydroxy-urea. It belongs to the product categories of Pharmaceuticals;Amines;Aromatics. Its EINECS number is 231-791-2. This chemical's molecular formula is C11H12N2O2S and molecular weight is 236.29. What's more,Its systematic name is Urea,N-(1-benzo(b)thien-2-ylethyl)-N-hydroxy-.It is a Crystalline Solid which is an inhibitor of 5-lipoxygenase,the initial enzyme in the biosynthesis of leukotrienes from Arachidonic Acid. It is used as an antiasthmatic.

Physical properties about Zileuton are:
(1)ACD/LogP:  2.704; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  2.70; (4)ACD/LogD (pH 7.4):  2.70; (5)ACD/BCF (pH 5.5):  66.81; (6)ACD/BCF (pH 7.4):  66.2; (7)ACD/KOC (pH 5.5):  704.39; (8)ACD/KOC (pH 7.4):  698.24; (9)#H bond acceptors:  4; (10)#H bond donors:  3; (11)#Freely Rotating Bonds:  3; (12)Index of Refraction:  1.704; (13)Molar Refractivity:  65.486 cm3; (14)Molar Volume:  168.657 cm3; (15)Surface Tension:  68.8489990234375 dyne/cm; (16)Density:  1.401 g/cm3; (17)Flash Point:  225.612 °C; (18)Enthalpy of Vaporization:  74.625 kJ/mol; (19)Boiling Point:  449.437 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)O=C(N)N(O)C(c2sc1ccccc1c2)C;
(2)Std. InChI:InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14);
(3)Std. InChIKey:MWLSOWXNZPKENC-UHFFFAOYSA-N.

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