Basic information
- CAS
32004-67-4- Standard SMILES
CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1- InChIKey
LFWHFZJPXXOYNR-UHFFFAOYSA-N- Molecular formula
- C20H17FO2S
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.09332912
Names & identifiers
- Preferred name
- 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid
- IUPAC
- 2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
- English name
- Sulindac sulfide
- Molecular formula
- C20H17FO2S
- Molecular weight
- 340.41
Names & synonyms
32004-67-45-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid5-Fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-1H-indene-3-acetic acidRefChem:303158250-892-2C20H17FO2S1H-Indene-3-aceticacid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, (1Z)-5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-EINECS 250-892-21H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-(p-(methylthio)benzylidene)-orb322576
Show more names
5-F4F5fmdemb2201SULINDAC SULFIDESULINDAC SULPHIDESulindac Sulfide >Sulindac EP Impurity C(E/Z)-Sulindac sulfideSulindacSulfideCAS 32004-67-4Calbiochem
SCHEMBL2221399DTXSID00860606AKOS030242549DB-048139NS00015433NS00089407Q271670995-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylaceticacid
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Melting point
- 189 · 189-191°C
- Boiling point
- 526.3 · 526.3±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- RTECS
- 8236000 · NK8236000
- storage temp.
- 15 C · +15C to +30C
- solubility
- 22 mg/mL · DMSO: >22 mg/mL
- form
- solid
- pka
- 4.26 · 4.26±0.10(Predicted)
- color
- yellow
- Stability
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
- 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)
- InChIKey
- LFWHFZJPXXOYNR-UHFFFAOYSA-N
- SMILES
- C1(=CC2=CC=C(SC)C=C2)C2=C(C=C(F)C=C2)C(CC(O)=O)=C1C
- CAS DataBase Reference
- 32004 · 32004-67-4(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19248
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Sens. 1 (100%)；Resp. Sens. 1 (97.6%)；Repr. 2 (100%)
Regulatory information
Regulatory InformationStatus: Active Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19248
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Chemistry & industry
Applications
DescriptionSulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.
UsesSulindac sulfide is an active metabolite of Sulindac that inhibits for COX. Sulindac is a non-steroidal anti-inflammatory drug. Inhibits cyclooxygenase, but induces apoptosis by a cyclooxygenase-independent mechanism. Inhibition of Ras activation of Ref-1. Impairs nucleotide exchange on Ras by CDC25 and accelerates Ras hydrolysis of GTP b.
Suppliers46 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
5 records
Compound notes
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