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Sulindac sulfide

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Name

Sulindac sulfide

EINECS 250-892-2
CAS No. 32004-67-4 Density 1.3 g/cm3
PSA 62.60000 LogP 5.35000
Solubility DMSO: >22 mg/mL in water Melting Point 189-191°C
Formula C20H17FO2S Boiling Point 526.3 °C at 760 mmHg
Molecular Weight 340.418 Flash Point 272.1 °C
Transport Information N/A Appearance Yellow-orange solid
Safety Risk Codes 22-42/43-63
Molecular Structure Molecular Structure of 32004-67-4 (SULINDAC SULFIDE) Hazard Symbols HarmfulXn
Synonyms

Indene-3-aceticacid, 5-fluoro-2-methyl-1-[p-(methylthio)benzylidene]- (8CI);5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenylacetic acid;

Article Data 9

Sulindac sulfide Specification

The CAS register number of Sulindac sulfide is 32004-67-4. It also can be called as 5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylacetic acid and the IUPAC name about this chemical is 2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid. It belongs to the following product categories, such as Various Metabolites and Impurities, Intermediates & Fine Chemicals, Metabolites, Pharmaceuticals and so on. This chemical is harmful if swallowed and it may cause sensitization by inhalation and skin contact, it has possible risk of harm to the unborn child.

Physical properties about Sulindac sulfide are: (1)ACD/LogP: 5.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 754.93; (6)ACD/BCF (pH 7.4): 12.45; (7)ACD/KOC (pH 5.5): 1753.73; (8)ACD/KOC (pH 7.4): 28.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 95.36 cm3; (15)Molar Volume: 260.4 cm3; (16)Polarizability: 37.8x10-24cm3; (17)Surface Tension: 55.4 dyne/cm; (18)Enthalpy of Vaporization: 84.29 kJ/mol; (19)Boiling Point: 526.3 °C at 760 mmHg; (20)Vapour Pressure: 6.6E-12 mmHg at 25°C.

Sulindac sulfide is an active metabolite of Sulindac. It inhibits cyclooxygenase, but induces apoptosis by a cyclooxygenase-independent mechanism and it is inhibition of Ras activation of Ref-1. It impairs nucleotide exchange on Ras by CDC25 and accelerates Ras hydrolysis of GTP b.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc\2c(cc1)/C(/C(=C/2CC(=O)O)C)=C\c3ccc(SC)cc3
(2)InChI: InChI=1/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
(3)InChIKey: LFWHFZJPXXOYNR-MFOYZWKCBN
(4)Std. InChI: InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
(5)Std. InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N

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