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Name	Darbufelone mesilate	EINECS	N/A
CAS No.	139340-56-0	Density	N/A
PSA	161.23000	LogP	5.13920
Solubility	N/A	Melting Point	N/A
Formula	C₁₈H₂₄N₂O₂S^.CH₄O₃S	Boiling Point	584.4 °C at 760 mmHg
Molecular Weight	428.57	Flash Point	307.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	(5Z)-2-amino-5-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylidene]-1,3-thiazol-4-one; methanesulfonic acid;(Z)-2-Amino-5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-4(5H)-thiazolone monomethanesulfonate (salt);CI 1004;5-((Z)-3,5-Di-tert-butyl-4-hydroxybenzylidene)-2-imino-4-thiazolidinone monomethanesulfonate (salt);CI-1004;4(5H)-Thiazolone,2-amino-5-[[3,5-bis(1,1- dimethylethyl)-4-hydroxyphenyl]methylene]-,(5Z)-,monomethanesulfonate (salt);Darbufelone;5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2-imino-4-thiazolidinone methanesulfonate;(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one; methanesulfonic acid;4(5H)-thiazolone, 2-amino-5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-, (5E)-, methanesulfonate (1:1) (salt);DARBUFELONE MESYLATE;

Darbufelone mesilate Specification

The Darbufelone mesilate, with the CAS registry number 139340-56-0, has the systematic name of (5E)-2-amino-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4(5H)-one methanesulfonate (salt). It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₉H₂₈N₂O₅S₂.

The characteristics of Darbufelone mesilate are as followings: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 163.73 Å²; (11)Flash Point: 307.2 °C; (12)Enthalpy of Vaporization: 91.85 kJ/mol; (13)Boiling Point: 584.4 °C at 760 mmHg; (14)Vapour Pressure: 1.69E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2\N=C(\N)S\C2=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.CS(O)(=O)=O
(2)InChI: InChI=1/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9+;
(3)InChIKey: BAZGFSKJAVQJJI-KJEVSKRMBO

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