3-氨基-4-吡唑甲酸乙酯

3-氨基-4-吡唑甲酸乙酯 - Names and Identifiers

Name	3-Amino-4-carbethoxypyrazole
Synonyms	AKOS BC-0708 Allopurinol EP IMpurity D Konjac Glucomannan Powder 3-Amino-4-carbethoxypyrazole 3- aMino-4- pyrazoleethyl forMate Ethyl 3-amino-4-pyrazolecarboxylate Allopurinol EP Impurity D (USP RC D) Ethyl 3-amino-4-pyarazolecarboxylate ethyl 3-amino-1H-pyrazole-4-carboxylate 3-Amino-4-pyrazolecarboxylic acid ethyl ester 5-AMINO-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER(Ethyl 3-amino-4-pyrazolecarboxylate)
CAS	6994-25-8
EINECS	230-262-3
InChI	InChI=1/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)

3-氨基-4-吡唑甲酸乙酯 - 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.

3-氨基-4-吡唑甲酸乙酯 - 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

3-氨基-4-吡唑甲酸乙酯 - 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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