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111406-87-2

Basic Information
CAS No.: 111406-87-2
Name: Zileuton
Article Data: 17
Molecular Structure:
Molecular Structure of 111406-87-2 (Zileuton)
Formula: C11H12N2O2S
Molecular Weight: 236.294
Synonyms: A64077;Leutrol;N-(1-Benzo[b]thien-2-ylethyl)-N-hydroxyurea;Urea,N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-;Zyflo;
EINECS: 601-087-3
Density: 1.401 g/cm3
Melting Point: 157-158 °C
Boiling Point: 449.4 °C at 760 mmHg
Flash Point: 225.6 °C
Appearance: crystalline solid
Hazard Symbols: Xn
Risk Codes: 22-36
Safety: 26
PSA: 94.80000
LogP: 3.43250
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    Greenutra Resource is committed to the natural ingredients, formulation and application in the field of R&D, production and sales as the “one-step” natural product solution provide

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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.

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.