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278779-30-9

Basic Information
CAS No.: 278779-30-9
Name: GW 4064
Article Data: 3
Molecular Structure:
Molecular Structure of 278779-30-9 (GW 4064)
Formula: C28H22Cl3NO4
Molecular Weight: 542.846
Synonyms: GW 4064;
Density: 1.367 g/cm3
Boiling Point: 702.054 °C at 760 mmHg
Flash Point: 378.389 °C
Hazard Symbols: HarmfulXn
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
Safety: 26
PSA: 72.56000
LogP: 8.87280
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Specification

The GW 4064 with cas registry number of 278779-30-9, belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Pharmaceuticals. Its systematic name and its IUPAC name are the same, which is 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 9.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 75807; (6)ACD/BCF (pH 7.4): 2168; (7)ACD/KOC (pH 5.5): 44924; (8)ACD/KOC (pH 7.4): 1285; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 72.56 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 145.596 cm3; (15)Molar Volume: 397.102 cm3; (16)Polarizability: 57.719×10-24cm3; (17)Surface Tension: 54.114 dyne/cm; (18)Enthalpy of Vaporization: 107.897 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The GW 4064 is harmful if swallowed and it is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
(2)InChI: InChI=1/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
(3)InChIKey: BYTNEISLBIENSA-MDZDMXLPBU
(4)Std. InChI: InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
(5)Std. InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N