Identification | Back 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 Properties | Back 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 |
Hazard Information | Back Directory | [Synthesis]
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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