Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
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Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
structure -
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CAS No:
3641-14-3
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Formula:
C4H6N4O2
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Chemical Name:
Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
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Synonyms:
1H-1,2,4-Triazole-3-carboxylic acid,5-amino-,methyl ester;s-Triazole-3-carboxylic acid,5-amino-,methyl ester;3-Amino-5-(methoxycarbonyl)-1,2,4-triazole;Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate;NSC 139097;5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester;3-Amino-1,2,4-triazole-5-carboxylic acid methyl ester
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CAS No:
Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate Basic Attributes
142.12
142.12
222-869-7
33BDL3S99S
139097
DTXSID10189936
2933990090
Characteristics
93.9
-0.2
White Crystalline Powder
1.505g/cm3
220 °C (decomp)
379°C at 760 mmHg
183ºC
1.613
Safety Information
IRRITANT
3
43
36/37
Xi
P261, P272, P280, P302+P352, P321, P333+P313, P363, P501
H317
|Warning|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.
Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate Use and Manufacturing
To a solution of 5-amino-lH-l , 2, 4-triazole-3-carboxylic acid (3.9 g, 30.45 mmol) in methanol (100 ml) was added SOClStep 1 : Methyl 5-bromo-1 /--1.2.4-triazole-3-carboxylate (306a) Methyl 5-amino-1 H-1 , 2, 4-triazole-3-carboxylate (6.5 g, 45 mmol) was suspended in a mixture of cone. H2S04 (6 ml_) and water (100 ml_). Then an aq. solution of NaN02 (6.4 g, 67 mmol) was added to the suspension at -3C. After 30 min at -3C a freshly prepared aq. solution of CuBr (4.2 g, 21 mmol) and KBr (13.0 g, 91 mmol) was added dropwise. After stirring for 3 h at 25C the mixture was extracted with EA. The crude product was purified by CC (DCM/CH3OH = 20/1) to give compound 306a (5.5 g, 58%) as a white solid.
Used as pharmaceutical intermediate
Computed Properties
Molecular Weight:142.12
XLogP3:-0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:142.04907545
Monoisotopic Mass:142.04907545
Topological Polar Surface Area:93.9
Heavy Atom Count:10
Complexity:139
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
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