CAS No.1173097-76-1,U0126-EtOH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1173097-76-1
Name:	U0126-EtOH

Formula:	C₂₀H₂₂N₆OS₂
Molecular Weight:	426.56
Synonyms:	U-0126;
Boiling Point:	612.5 °C at 760 mmHg
Flash Point:	324.2 °C
PSA:	222.49000
LogP:	5.68476

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Specification

The U0126-EtOH, with CAS registry number 1173097-76-1, has the systematic name of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile - ethanol (1:1). This chemical is an inhibitor of both MEK1(IC50 of 72 nM) and MEK2(IC50 of 58 nM). And it is a highly selective inhibitor of both MEK1 and MEK2, a type of MAPK/ERK kinase. The chemical formula of this chemical is C₂₀H₂₂N₆OS₂.

Physical properties of U0126-EtOH: (1)# of Rule of 5 Violations: 1; (2)#H bond acceptors: 7; (3)#H bond donors: 9; (4)#Freely Rotating Bonds: 10; (5)Polar Surface Area: 120.37 Å²; (6)Flash Point: 324.2 °C; (7)Enthalpy of Vaporization: 95.6 kJ/mol; (8)Boiling Point: 612.5 °C at 760 mmHg; (9)Vapour Pressure: 7.37E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N.OCC
(2)InChI: InChI=1/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+
(3)InChIKey: CFQULUVMLGZVAF-OYJDLGDIBZ
(4)Std. InChI: InChI=1S/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+
(5)Std. InChIKey: CFQULUVMLGZVAF-OYJDLGDISA-N