CAS No.139226-28-1,(5Z)-2-Amino-5-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylidene]-1,3-thiazol-4-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	139226-28-1
Name:	(5Z)-2-Amino-5-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylidene]-1,3-thiazol-4-one

Formula:	C₁₈H₂₄N₂O₂S
Molecular Weight:	332.46
Synonyms:	4(5H)-Thiazolone,2-amino-5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-, (Z)-;Darbufelone;
EINECS:	1312995-182-4
Density:	1.18 g/cm³
Boiling Point:	448.6 °C at 760 mmHg
Flash Point:	225.1 °C
PSA:	98.48000
LogP:	4.55440

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Specification

The CAS register number of Darbufelone is 139226-28-1. It also can be called as 5-((Z)-3,5-Di-tert-butyl-4-hydroxybenzylidene)-2-imino-4-thiazolidinone and the IUPAC name about this chemical is (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one. The molecular formula about this chemical is C₁₈H₂₄N₂O₂S and the molecular weight is 332.46.

Physical properties about Darbufelone are: (1)ACD/LogP: 4.74; (2)ACD/LogD (pH 5.5): 4.74; (3)ACD/LogD (pH 7.4): 4.74; (4)ACD/BCF (pH 5.5): 2351.13; (5)ACD/BCF (pH 7.4): 2341.48; (6)ACD/KOC (pH 5.5): 9010.52; (7)ACD/KOC (pH 7.4): 8973.55; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 67.2Å²; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 94.84 cm³; (14)Molar Volume: 281.4 cm³; (15)Polarizability: 37.59x10^-24cm³; (16)Surface Tension: 41 dyne/cm; (17)Enthalpy of Vaporization: 73.43 kJ/mol; (18)Boiling Point: 448.6 °C at 760 mmHg; (19)Vapour Pressure: 1.16E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C(/S/C2=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)N
(2)InChI: InChI=1/C18H24N2O2S/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/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
(3)InChIKey: AKTXOQVMWSFEBQ-LCYFTJDEBC
(4)Std. InChI: InChI=1S/C18H24N2O2S/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/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
(5)Std. InChIKey: AKTXOQVMWSFEBQ-LCYFTJDESA-N