| Identification | More | [Name]
3,5-DIMETHYLISOXAZOLE-4-CARBOXYLIC ACID | [CAS]
2510-36-3 | [Synonyms]
3,5-DIMETHYL-4-ISOXAZOLECARBOXYLIC ACID
3,5-DIMETHYLISOXASOLE-4-CARBOXYLIC ACID
3,5-DIMETHYLISOXAZOLE-4-CARBOXYLIC ACID
AKOS PAO-1555
BUTTPARK 27\08-43
RARECHEM AL BO 0995
TIMTEC-BB SBB004158
4-Isoxazolecarboxylic acid, 3,5-dimethyl-
3,5-DIMETHYLISOXAZOLE-4-CARBOXYLIC ACID, PURISS, 98%
3,5-Dimethylisoxazole-4-carboxylic acid ,98% | [EINECS(EC#)]
219-724-5 | [Molecular Formula]
C6H7NO3 | [MDL Number]
MFCD00051657 | [Molecular Weight]
141.12 | [MOL File]
2510-36-3.mol |
| Chemical Properties | Back Directory | [Appearance]
light beige powder | [Melting point ]
141-145 °C(lit.) | [Boiling point ]
258.14°C (rough estimate) | [density ]
1.3710 (rough estimate) | [refractive index ]
1.4890 (estimate) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
2.53±0.32(Predicted) | [color ]
White to Almost white | [Detection Methods]
HPLC | [BRN ]
115819 | [InChI]
1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9) | [InChIKey]
IJEUISLJVBUNRE-UHFFFAOYSA-N | [SMILES]
Cc1noc(C)c1C(O)=O | [CAS DataBase Reference]
2510-36-3(CAS DataBase Reference) | [NIST Chemistry Reference]
3,5-Dimethylisoxazole-4-carboxylic acid(2510-36-3) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,Xn | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29349990 | [Storage Class]
13 - Non Combustible Solids |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
Sodium hydroxide-->Phosphorus oxitrichloride-->Chloroform-->Triethylamine-->Benzene-->Ethyl acetoacetate-->Pyrrolidine-->Nitroethane-->3,4,5-trimethyloxazole-->(3,5-DIMETHYL-4-ISOXAZOLYL)METHANOL-->4-(CHLOROMETHYL)-3,5-DIMETHYLISOXAZOLE-->ETHYL 3,5-DIMETHYLISOXAZOLE-4-CARBOXYLATE-->3,5-Dimethylisoxazole | [Preparation Products]
4-Isoxazolecarboxamide,N,N,3,5-tetramethyl-(9CI)-->4-Isoxazolecarboxylicacid,3,5-dimethyl-,methylester(9CI) |
| Hazard Information | Back Directory | [Chemical Properties]
light beige powder | [Synthesis]
General procedure for the synthesis of 3,5-dimethylisoxazole-4-carboxylic acid from ethyl 3,5-dimethylisoxazole-4-carboxylate: to a mixture of ethyl 3,5-dimethyl-4-isoxazolecarboxylate (2.4 g, 14 mmol) in a solution of tetrahydrofuran (THF, 8 mL) and methanol (MeOH, 8 mL), an aqueous solution of 5 N sodium hydroxide (NaOH) (8.5 mL ). The reaction mixture was stirred at room temperature for 8 hours. Upon completion of the reaction, the solvent was removed by distillation under reduced pressure, followed by acidification with 6 N aqueous hydrochloric acid (HCl) to pH = 2. The precipitated white solid product was filtered, washed with water, and dried to afford 3,5-dimethylisoxazole-4-carboxylic acid (2.1 g, 94.0% yield). The structure of the product was confirmed by 1H NMR (300 MHz, CDCl3): δ 2.72 (s, 3H), 2.49 (s, 3H). | [References]
[1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 17, p. 2879 - 2884
[2] Justus Liebigs Annalen der Chemie, 1893, vol. 277, p. 174
[3] Journal of the American Chemical Society, 1967, vol. 89, p. 5461 - 5462 |
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