Methyl 1H-1,2,4-triazole-5-carboxylate
-
Methyl 1H-1,2,4-triazole-5-carboxylate
structure -
-
CAS No:
4928-88-5
-
Formula:
C4H5N3O2
-
Chemical Name:
Methyl 1H-1,2,4-triazole-5-carboxylate
-
Synonyms:
1H-1,2,4-Triazole-5-carboxylic acid,methyl ester;s-Triazole-3-carboxylic acid,methyl ester;1H-1,2,4-Triazole-3-carboxylic acid,methyl ester;Methyl 1H-1,2,4-triazole-5-carboxylate;Methyl 1,2,4-triazole-3-carboxylate;3-Methoxycarbonyl-1,2,4-triazole;Methyl 1H-1,2,4-triazole-3-carboxylate;Methyl 1-[1,2,4]triazole-3-carboxylate
- Categories:
-
CAS No:
Methyl 1H-1,2,4-triazole-5-carboxylate Basic Attributes
127.1
127.10
610-451-0
DTXSID10370605
29339900
Characteristics
67.9
0.2
white crystalline powder
1.380±0.06 g/cm3(Predicted)
198 °C (decomp)
283.9°C at 760 mmHg
125.5ºC
1.534
Safety Information
3
R36/37/38
26-36-37
Xi
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Aggregated GHS information provided by 4 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 1H-1,2,4-triazole-5-carboxylate Use and Manufacturing
Synthesis of methyl 1-((6-cyclopropylimidazo[1, 2-a]pyridin-2-yl)methyl)-1H-1, 2, 4-triazole-3-carboxylate. A mixture of 2-(chloromethyl)-6-cyclopropylimidazo[1, 2-a]pyridine (207 mg, 1.0 mmol), Methyl 1H-1, 2, 4-triazole-3-carboxylate (8.11 g, 63.8 mmol) was dissolved in N, Ndimethylformamide (41 ml) and cooled to 0C. Sodium hydride (3.32 g, 60% purity, 82.9 mmol) was added and the reaction mixture was stirred for 30 mm at 0C. After i, i, i-trifluoro-3- iodopropane (15.0 g, 67.0 mmol) was added and the resulting mixture was stirred for 16 h at room temperarture. Saturated ammonium chloride solution and ethyl acetate were added. Layers were separated and aqueous layer was extracted with ethyl acetate. Combined organic extracts werewashed with brine, dried over sodium sulfate and solvents were removed in vacuo. The crude product was purified by preparative HPLC (Method 5). Lyophilisation of the product containing fractions afforded 2.56 g (18% of th.) of the title compound1H-NMR (400 MHz, DMSO-d6) [ppm]: 2.904 (0.96), 2.921 (2.07), 2.932 (2.97), 2.938 (1.52), 2.948 (5.97), 2.959 (3.22), 2.966 (3.45), 2.976 (5.83), 2.987 (1.41), 2.993 (3.06), 3.004 (1.93), 3.021 (0.94), 3.331 (1.18), 4.556 (8.10), 4.573 (16.00), 4.590 (7.72), 8.776 (11.85).Methyl 1H-1, 2, 4-triazole-3-carboxylate (8.11 g, 63.8 mmol) was dissolved in DMF (41 ml) andcooled to 0C. Sodium hyride (3.32 g, 60% purity, 82.9 mmol) was added and the reaction mixturewas stirred for 30 mm at 0C. After 1, 1, 1-trifluoro-3-iodopropane (15.0 g, 67.0 mmol) was added the reaction mixture was stirred for 16 h at room temperature. Aqueous ammoniumchloride solution and ethyl acetate were added. Layers were separated and aqueous layer was extracted with ethyl acetate. Combined organic extracts were washed with brine, dried with sodium sulfate andsolvents were removed in vacuo. The crude product was purified by preparative HPLC (Method 4) affording 2.56 g (18% of th.) of the title compound'H-NMR (400 MHz, DMSO-d6) oe [ppm]: 2.904 (0.96), 2.921 (2.07), 2.932 (2.97), 2.938 (1.52), 2.948 (5.97), 2.959 (3.22), 2.966 (3.45), 2.976 (5.83), 2.987 (1.41), 2.993 (3.06), 3.004 (1.93), 3.021 (0.94), 3.331 (1.18), 4.556 (8.10), 4.573 (16.00), 4.590 (7.72), 8.776 (11.85).
Computed Properties
Molecular Weight:127.10
XLogP3:0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:127.038176411
Monoisotopic Mass:127.038176411
Topological Polar Surface Area:67.9
Heavy Atom Count:9
Complexity:116
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of Methyl 1H-1,2,4-triazole-5-carboxylate
-
![China]()
CN
5 YRS
Business licensedTrader Supplier of Intermediates,Building blocks,API,Silicones,Peptides,Lab chemicals,Biochemicals,Pharmaceuticals,Screening Compounds,Food Additives -
![China]()
CN
4 YRS
Business licensedTrader Supplier of Fluorine containing fine chemicals PharmaceuticalInquiryCAS No.: 4928-88-5Content: 99% -
![China]()
CN
5 YRS
Business licensedTrader Supplier of PVC resin,pvc paste resin,melamineInquiryCAS No.: 4928-88-5Grade: Industrial GradeContent: 99% -
![China]()
CN
3 YRS
Business licensed Certified factoryManufactory Supplier of Dyes,Textile agent,Medical intermediate,API,Pigments,Basic Chemicals
Learn More Other Chemicals
-
2-Cyclobutene-1-carboxylic acid, 4-(chlorocarbonyl)-, methyl ester, cis- (9CI)
139591-41-6
-
Cyclopentanecarboxylic acid, 2-(hydroxyimino)-, methyl ester (9CI)
170016-09-8
-
Cyclopentanecarboxylic acid, 2-hydroxy-, methyl ester, (1R,2R)- (9CI)
124150-22-7
-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, methyl ester, [2R-(2-alpha-,3a-ba-,6a-ba-)]- (9CI) Formula
156557-90-3
-
Cyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, cis- (9CI) Formula
193635-12-0
-
D-arabino-Pentodialdo-5,2-furanoside, methyl 3,4-O-(1-methylethylidene)- (9CI) Formula
821792-69-2
-
Cysteine, 2-methyl-, methyl ester (9CI) Structure
778548-47-3
-
Cyclopropanecarboxylic acid, 2-(1-methylethenyl)-, methyl ester, trans-(-)- Structure
52148-73-9
-
What is D-Glucuronal 3,4-Diacetate Methyl Ester
34296-99-6
-
What is 4-(4,5-di[1,1'-biphenyl]-4-yl-1H-imidazol-2-yl)phenyl methyl sulfide
312320-17-5
Methyl 1H-1,2,4-triazole-5-carboxylate
SDSRequest for Quotation