3-CYANO-4-ISOPROPOXYBENZOIC ACID
- Product Name
- 3-CYANO-4-ISOPROPOXYBENZOIC ACID
- CAS No.
- 258273-31-3
- Chemical Name
- 3-CYANO-4-ISOPROPOXYBENZOIC ACID
- Synonyms
- OZAN-011;Ozanimod Intermediate4;3-CYANO-4-ISOPROPOXYBENZOIC ACI;3-CYANO-4-ISOPROPOXYBENZOIC ACID;3-cyano-4-propan-2-yloxybenzoicaci;3-Cyano-4-(1-methylethoxy)benzoic acid;3-cyano-4-(propan-2-yloxy)benzoic acid;Benzoic acid,3-cyano-4-(1-methylethoxy)-;258273-31-3;(±)-3-Carbamoyl methyl-5-methyl hexanoic
- CBNumber
- CB61519619
- Molecular Formula
- C11H11NO3
- Formula Weight
- 205.21
- MOL File
- 258273-31-3.mol
3-CYANO-4-ISOPROPOXYBENZOIC ACID Property
- Melting point:
- 149-153°
- Boiling point:
- 371.4±27.0 °C(Predicted)
- Density
- 1.23±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.09±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)
- InChIKey
- FQGLEMDXDTZJMJ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(OC(C)C)C(C#N)=C1
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- C955808
- Product name
- 3-Cyano-4-isopropoxybenzoicAcid
- Packaging
- 100mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- C955808
- Product name
- 3-Cyano-4-isopropoxybenzoicAcid
- Packaging
- 1g
- Price
- $75
- Updated
- 2021/12/16
- Product number
- 049356
- Product name
- 3-Cyano-4-isopropoxybenzoicacid
- Purity
- 97%
- Packaging
- 1g
- Price
- $60
- Updated
- 2021/12/16
- Product number
- FC142750
- Product name
- 3-Cyano-4-isopropoxybenzoic acid
- Packaging
- 500mg
- Price
- $85
- Updated
- 2021/12/16
- Product number
- J93577
- Product name
- 3-Cyano-4-isopropoxybenzoicacid
- Packaging
- 10g
- Price
- $140
- Updated
- 2021/12/16
3-CYANO-4-ISOPROPOXYBENZOIC ACID Chemical Properties,Usage,Production
Chemical Properties
white powder
Uses
3-Cyano-4-isopropoxybenzoic Acid is a useful reagent in the preparation of cyanoaryloxadiazolyl-substituted nitrogen heterocycles as S1P3-sparing agonists of sphingosine phosphate receptors S1P1 and S1P5 for treatment of multiple sclerosis and their pharmacokinetics and side effect profiles. Preparayion and SAR of biaryl oxadiazoles as S1P1 receptor agonists.
Synthesis
213598-11-9
258273-31-3
Step 4: Synthesis of 3-cyano-4-isopropoxybenzoic acid (86). To a stirred solution of methyl 3-cyano-4-isopropoxybenzoate (7.0 g, 31.5 mmol) in a solvent mixture of ethanol (30 mL) and tetrahydrofuran (30 mL) was added an aqueous 2M sodium hydroxide solution (20 mL, 40 mmol). The reaction mixture was stirred at room temperature for 4 hours. Upon completion of the reaction, the mixture was concentrated under vacuum to remove the organic solvent. The residue was diluted with distilled water (100 mL) and acidified with 2N hydrochloric acid to pH < 7. The aqueous phase was extracted with ethyl acetate (3 x 50 mL) and the organic layers were combined. The organic phase was washed sequentially with distilled water and saturated sodium chloride solution and dried over anhydrous sodium sulfate. After filtration to remove the desiccant, the filtrate was concentrated to obtain the crude product. The crude product was recrystallized with 10% ether/hexane mixed solvent, the solid was collected by filtration and dried in vacuum to give 3-cyano-4-isopropoxybenzoic acid (86) (6 g, 92% yield) as an off-white solid.
References
[1] Patent: US2010/249071, 2010, A1. Location in patent: Page/Page column 60-61
[2] Patent: WO2017/4608, 2017, A1. Location in patent: Paragraph 0159
[3] Patent: WO2005/107762, 2005, A2. Location in patent: Page/Page column 194-220
[4] Patent: WO2007/56056, 2007, A2. Location in patent: Page/Page column 53
[5] Patent: WO2005/58848, 2005, A1. Location in patent: Page/Page column 47
3-CYANO-4-ISOPROPOXYBENZOIC ACID Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 3-CYANO-4-ISOPROPOXYBENZOIC ACID manufacturers
- Product
- 3-Cyano-4-isopropoxybenzoic acid 258273-31-3
- Price
- US $0.00/kg
- Min. Order
- 1kg
- Purity
- 98%
- Supply Ability
- Customise
- Release date
- 2025-11-27
- Product
- 3-CYANO-4-ISOPROPOXYBENZOIC ACID 258273-31-3
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 98%
- Supply Ability
- 1ton
- Release date
- 2022-09-29
- Product
- 3-Cyano-4-isopropoxybenzoic acid 258273-31-3
- Price
- US $0.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- 500kg
- Release date
- 2025-03-07