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34761-09-6

34761-09-6 Structure

34761-09-6 Structure
IdentificationBack Directory
[Name]

3-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER
[CAS]

34761-09-6
[Synonyms]

AKOS 92613
ethyl 3-aminobenzothiophene-2-carboxylate
Ethyl 3-amino-1-benzothiophene-2-carboxylate
3-amino-2-benzothiophenecarboxylic acid ethyl ester
3-aminobenzothiophene-2-carboxylic acid ethyl ester
3-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER
Benzo[b]thiophene-2-carboxylic acid, 3-amino-, ethyl ester
1-(3-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic Acid
[EINECS(EC#)]

202-110-6
[Molecular Formula]

C11H11NO2S
[MDL Number]

MFCD00661903
[MOL File]

34761-09-6.mol
[Molecular Weight]

221.28
Chemical PropertiesBack Directory
[Melting point ]

ca 82℃ subl.
[Boiling point ]

373.4±22.0 °C(Predicted)
[density ]

1.303±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[pka]

0.83±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
[InChIKey]

XZSFZYVMRZLUOJ-UHFFFAOYSA-N
[SMILES]

C12=CC=CC=C1C(N)=C(C(OCC)=O)S2
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

3-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER(34761-09-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-Fluorobenzonitrile

394-47-8

Ethyl Thioglycolate

623-51-8

3-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER

34761-09-6

The general procedure for the synthesis of ethyl 3-aminobenzo[B]thiophene-2-acetate from 2-fluorobenzonitrile and ethyl mercaptoacetate is as follows: Method 1: Synthesis of 4-aminobenzothiophene from 3,4-dipyrimidine 1A. Ethyl 3-amino-carboxylate 2-fluorobenzonitrile (8.25 mmol), diisopropylethylamine (8.25 mmol), and ethyl 2-mercaptoacetate (8.25 mmol) were dissolved in anhydrous N,N-dimethylformamide (5 mL) and stirred for 30 min at room temperature. Potassium carbonate (8.25 mmol) was then added and the reaction mixture was heated to 80 °C and maintained for 20 hours. Upon completion of the reaction, the reaction was quenched by the addition of ice water, the precipitate was collected by filtration and washed with water to afford the target product carboxylate as a white solid in 92% yield. LCMS retention time 7.43 min, [M + H]+ 222; 1H-NMR (CDCl3) δ 7.43 (1H, d, J = 8.1 Hz), 7.65 (1H, d, J = 8.1 Hz), 7.49-7.44 (1H, m), 7.39-7.34 (1H, m), 4.36 (2H, q, J = 7.1 Hz), 1.40 (3H, t, J = 7.1 Hz).

[References]

[1] Patent: WO2012/131297, 2012, A1. Location in patent: Page/Page column 85
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 15, p. 3291 - 3297
[3] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 4, p. 1163 - 1172
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