Allopurinol EP Impurity D (USP RC D)
3-Amino-4-carbethoxypyrazole
CAS: 6994-25-8
Molecular Formula: C6H9N3O2
Allopurinol EP Impurity D (USP RC D) - Names and Identifiers
Allopurinol EP Impurity D (USP RC D) - Physico-chemical Properties
| Molecular Formula | C6H9N3O2 |
| Molar Mass | 155.15 |
| Density | 1.3092 (rough estimate) |
| Melting Point | 105-107°C(lit.) |
| Boling Point | 278.95°C (rough estimate) |
| Appearance | White-like powder |
| Color | White to yellow |
| BRN | 4964 |
| pKa | 12.98±0.50(Predicted) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.6500 (estimate) |
| MDL | MFCD00005238 |
| Physical and Chemical Properties | Yellow crystalline powder |
| Use | Used as an intermediate for the drug allopurinol. |
Allopurinol EP Impurity D (USP RC D) - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R43 - May cause sensitization by skin contact |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S60 - This material and its container must be disposed of as hazardous waste. S36/37 - Wear suitable protective clothing and gloves. |
| UN IDs | UN 3077 9 / PGIII |
| WGK Germany | 3 |
| HS Code | 29331990 |
| Hazard Class | IRRITANT |
Allopurinol EP Impurity D (USP RC D) - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| Use | 3-amino-4-ethoxycarbonylpyrazole, also known as ethyl 3-amino-pyrazole-4-carboxylate, it can be prepared from ethyl cyanoacetate and triethyl orthoformate by a two-step reaction. 3-amino-4-ethoxycarbonylpyrazole can be used for the preparation of pesticide intermediates pyrazole-4-carboxylic acid ethyl ester, pyrazole-4-carboxylic acid ethyl ester is an important pesticide intermediates, widely used in the preparation of new pesticides. used as an intermediate for the drug allopurinol. |
| preparation | step 1, synthesis of ethyl ethoxymethylene cyanoacetate: put 226g of ethyl cyanoacetate and 120g of triethyl orthoformate in a round-bottom flask and add ml of acetic anhydride to react at degrees Celsius for 5 hours. After the reaction, the product is ethanol, 220g of light yellow ethyl ethoxymethylcyanoacetate can be obtained by a small amount of unreacted raw material and ethyl ethoxymethylcyanoacetate, followed by vacuum distillation with an oil pump; Step 2, synthesis of ethyl 3-amino-pyrazole-4-carboxylate: 170g of ethyl ethoxymethylene cyanoacetate was dissolved in 1300ml of ethanol, 63g of hydrazine hydrate with a mass fraction of 80% was added dropwise at zero degree Celsius, the reaction was maintained at zero ° C. For 8 hours, and the solvent was distilled under reduced pressure to obtain 150g of 3-amino-4-ethoxycarbonylpyrazole as a solid. |
| production method | is obtained by condensation and cyclization of ethyl cyanoacetate. Ethyl cyanoacetate, triethyl orthoformate and acetic anhydride were reacted under reflux at 140 ° C. For 4H, and then distilled under reduced pressure to obtain ethyl α-ethoxymethylcyanoacetate. The latter was dissolved in ethanol, and hydrazine hydrate was added to react under reflux for 6h to produce 3-amino-4-ethoxycarbonylpyrazole. |
Last Update：2024-04-09 20:44:15
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