Methyl 2-amino-3-thiophenecarboxylate
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Methyl 2-amino-3-thiophenecarboxylate
structure -
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CAS No:
4651-81-4
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Formula:
C6H7NO2S
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Chemical Name:
Methyl 2-amino-3-thiophenecarboxylate
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Synonyms:
3-Thiophenecarboxylic acid,2-amino-,methyl ester;Methyl 2-amino-3-thiophenecarboxylate;2-Amino-3-methoxycarbonylthiophene;2-Amino-3-carbomethoxythiophene;2-Amino-3-thiophenecarboxylic acid methyl ester;NSC 523742
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CAS No:
Methyl 2-amino-3-thiophenecarboxylate Basic Attributes
157.19
157.19
225-084-8
523742
DTXSID70196863
2934999090
Characteristics
80.6
1.7
white to light yellow crystal powder
1.3±0.1 g/cm3
77-78 °C
259.4°C at 760 mmHg
110.7±21.8 °C
1.598
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-36
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|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 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 2-amino-3-thiophenecarboxylate Use and Manufacturing
To two 20 mL microwave pressure vials was each added 1, 4-dithiane-2, 5-diol (2.0 g, 13.1mmol, 1.0 eq.) and MeOH (10.5 mL), and the vials were sealed. Through the septa was addedmethylcyanoacetate (2.32 mL, 26.3 mmol, 2.0 eq.), Et3N (1.28 mL, 9.20 mmol, 0.7 eq.), andDMF (3 drops), and the reactions were heated via microwave irradiation at 50 °C for 3 min. Atrt, the precipitates were combined and collected by filtration and washed with cold MeOH to provide 16as a white solid (3.88 g, 24.7 mmol, 94percent).Thienopyrimidine Methyl 2-aminothiophene-3-carboxylate (1). l, 4-Dithiane-2, 5-diol (312.8 g, 2.05 mol) was mixed with MeOH (1000 mL), and methyl cyanoacetate (304.05 g, 3.06 mol) was added while stirring at 0 °C. Then NEtThe synthesis was carried out as described by Hallas and Towns.Add in a 250 mL round bottom flask1, 4-Dithio-2, 5-diol (7.6 g, 50 mmol), Methyl cyanoacetate (9.9g, 100mmol) and 20mL DMF, The mixture was stirred at 0 °C.Triethylamine (3.6 g, 50 mmol) was gradually added dropwise to the reaction system.Stir at room temperature for 3 h.Quench with water, extract with methylene chloride, and remove the solvent on a rotary evaporator.Purification by column chromatography. White solid (11 g, 64percent) was obtained.To a solution of methanol (35 g, 0.1 mol) in methyl cyanoacetate (10 g, 0.1 mol) and 1, 4-dithiane-2, 5-diol mL) was adjusted to 0°C and triethylamine (Et3N, 3.8 mL, 0.027 mol) was slowly added over 30 minutes and stirred at 40°C for 2 hours. The resulting solid was filtered and washed with diethyl ether to give compound 16 (7.014 g, 44percent) as a white solid.
Computed Properties
Molecular Weight:157.19
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:157.01974964
Monoisotopic Mass:157.01974964
Topological Polar Surface Area:80.6
Heavy Atom Count:10
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 2-amino-3-thiophenecarboxylate
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