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Product Details of [ 160041-64-5 ]

CAS No. :	160041-64-5	MDL No. :	MFCD08752825
Formula :	C₁₁H₁₁N₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	201.23	Pubchem ID :	-
Synonyms :

Safety of [ 160041-64-5 ]

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Application In Synthesis of [ 160041-64-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 160041-64-5 ]
Downstream synthetic route of [ 160041-64-5 ]

[ 160041-64-5 ] Synthesis Path-Upstream 1~1

1
[ 160041-64-5 ]
[ 6775-40-2 ]

Yield	Reaction Conditions	Operation in experiment
33%	With hydrogenchloride In methanol; water for 3 h; Reflux	A mixture of 17 (500 mg), 6 M HCl (2.2 mL), and MeOH (2.5 mL)was refluxed for 3 h. After cooling the mixture to room temperature,the precipitate was filtered off and the filtrate was then concentratedin vacuo. The obtained residue was dissolved in H2O andthe resulting solution was neutralized with 1 M NaOH. The precipitatewas collected in vacuo and then washed with H2O and Et2O togive 18 (131 mg, 33percent) as a pale brown solid. 1H NMR (DMSO-d6) d5.25 (2H, s), 6.96 (1H, s), 7.07 (1H, t, J = 7.5 Hz), 7.26 (2H, t,J = 7.5 Hz), 7.57 (2H, d, J = 7.5 Hz), 10.53 (1H, br s); FAB MS m/e(M+H)+ 160; HRMS (ESI) Calcd for C9H10N3 (M+H)+: 160.0875,found: 160.0871; Anal. Calcd for C9H9N30.3H2O: C, 65.68; H,5.88; N, 25.53. Found: C, 65.81; H, 5.49; N, 25.19.

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 7, p. 2806 - 2822
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3873 - 3881
[3] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 524 - 530
[4] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1410 - 1418

[ 160041-64-5 ] Synthesis Path-Downstream 1~3

1
[ 160041-64-5 ]
[ 160072-56-0 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sulfuric acid In methanol; water for 24h; Heating;

Reference： [1]Little, Thomas L.; Webber, Stephen E. [Journal of Organic Chemistry, 1994, vol. 59, # 24, p. 7299 - 7305]

2
[ 5699-40-1 ]
[ 70-11-1 ]
[ 160041-64-5 ]

Yield	Reaction Conditions	Operation in experiment
64%	In acetonitrile; at 100℃; for 3h;	To a vial was added 2-bromo-1-phenylethanone (3.98 g,20 mmol), N-<strong>[5699-40-1]acetylguanidine</strong> (6.06 g, 60 mmol) and CH3CN(500 ml). The mixture was stirred at 100 C for 3 h. After completionof the reaction, the solution was cooled to room temperatureand the solvent was removed to obtain the crude product. The pureproduct 9awas obtained through column chromatography as whitesolid (2.57 g, 64% yield). m.p. 218e219 C; 1H NMR (400 MHz,DMSO-d6) d 11.63 (s, 1H),11.23 (s, 1H), 7.71 (d, J 7.6 Hz, 2H), 7.32 (t,J 7.6 Hz, 2H), 7.25 (s, 1H), 7.16 (t, J 7.3 Hz, 1H), 2.07 (s, 3H); MS(ESI) m/z calcd for C11H10N3O [M - H] 200.08, found 200.19.
64%	In acetonitrile; at 100℃; for 3h;	To an eggplant type flask, alpha-bromoacetophenone (398 mg, 2 mmol), <strong>[5699-40-1]N-monoacetyl guanidine</strong> (606 mg, 6 mmol), and 50 ml of acetonitrile were added, and the mixture was heated at 100C for 3 hours. After the reaction of alpha-bromoacetophenone was completed by TLC, the reaction mixture was cooled, spin-dried, and the column was partitioned with dichloromethane:methanol=100:1 to obtain a white solid with a yield of 64%.
60%	In N,N-dimethyl-formamide; at 20℃; for 3.5h;	Acetylguanidine (100.0 g, 1.0 mol) and DMF (400 mL) was added to a1 L three-necked flask equipped with mechanical stirring. The mixturewas cooled with a cold water bath. A solution of 2-bromo-1-phenylethan-1-one (100.0 g, 0.5 mol) in DMF (100 mL) was added dropwise slowlyover 4 h to maintain the temperature below 30 C. After stirring at roomtemperature for another 3.5 h, TLC indicated the completion of thereaction (Rf = 0.6, DCM:MeOH = 20:1) and a large amount of whitesolid had precipitated. The solid was collected by filtration and washedwith dichloromethane (500 mL) and water (800 mL) to provide a whitesolid; purity 98.7%; yield 100.6 g (60.0%); m.p. 234-236 C; ESI-MS:m/z 202.0 [M + H]+; 1H NMR (600 MHz, DMSO-d6), delta (ppm): 11.61 (s,1H), 11.23 (s, 1H), 7.71 (d, J = 7.4 Hz, 2H), 7.32 (t, J = 7.6 Hz, 2H), 7.17 (s,1H), 7.16 (t, J = 7.3 Hz, 1H), 2.07 (s, 3H).

54%

In N,N-dimethyl-formamide; at 0 - 20℃; for 15h;

General procedure: A solution of 2-bromo-1-phenylethanone (15) (1.0 g) in DMF(20 mL) was added to a solution of <strong>[5699-40-1]N-carbamimidoylacetamide</strong>(16) (1.0 g) at 0 C. The reaction mixture was stirred at roomtemperature for 15 h and then concentrated in vacuo. The obtainedsolid was washed with CH3CN to give 17 (546 mg, 54%) as an offwhitesolid. 1H NMR (DMSO-d6) d 2.07 (3H, s), 7.16 (1H, t,J = 7.5 Hz), 7.25 (1H, s), 7.32 (2H, t, J = 7.5 Hz), 7.71 (2H, d,J = 7.5 Hz), 11.22 (1H, s), 11.61 (1H, br s); FAB MS m/e (M+H)+ 202; HRMS (ESI) Calcd for C11H12N3O (M+H)+: 202.0980, found:202.0986.

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 137,p. 462 - 475
[2]Patent: CN104860937,2018,B .Location in patent: Paragraph 0111; 0112
[3]Journal of Chemical Research,2018,vol. 42,p. 608 - 610
[4]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 3873 - 3881

3
[ 160041-64-5 ]
[ 6775-40-2 ]

Yield	Reaction Conditions	Operation in experiment
96%		Compound 5 (200 g, 0.99 mol) and 6 M HCl (3.3 L, 20 mol) wereadded to a 10 L reactor. The mixture was heated to 80 C for 3 h.After completion, monitored by TLC, the solution was cooled to room temperature and the pH was adjusted to 13 with 12 M NaOH underice-cooling. The mixture was extracted with ethyl acetate (2 L × 3).The combined organic layers were washed with water (2 L × 2) dried(anhydrous Na2SO4), filtered and concentrated in vacuum to give ayellow solid; yield 158 g (96%); m.p. 164-165 C; ESI-MS: m/z 160.0[M + H]+; 1H NMR (600 MHz, DMSO-d6), delta (ppm): 10.41 (br, 1H),7.58 (d, J = 6.9 Hz, 2H), 7.26 (t, J = 7.6 Hz, 2H), 7.08 (t, J = 7.4 Hz, 1H),6.96 (s, 1H), 5.24 (s, 2H).
33%	With hydrogenchloride; In methanol; water; for 3h;Reflux;	A mixture of 17 (500 mg), 6 M HCl (2.2 mL), and MeOH (2.5 mL)was refluxed for 3 h. After cooling the mixture to room temperature,the precipitate was filtered off and the filtrate was then concentratedin vacuo. The obtained residue was dissolved in H2O andthe resulting solution was neutralized with 1 M NaOH. The precipitatewas collected in vacuo and then washed with H2O and Et2O togive 18 (131 mg, 33%) as a pale brown solid. 1H NMR (DMSO-d6) d5.25 (2H, s), 6.96 (1H, s), 7.07 (1H, t, J = 7.5 Hz), 7.26 (2H, t,J = 7.5 Hz), 7.57 (2H, d, J = 7.5 Hz), 10.53 (1H, br s); FAB MS m/e(M+H)+ 160; HRMS (ESI) Calcd for C9H10N3 (M+H)+: 160.0875,found: 160.0871; Anal. Calcd for C9H9N30.3H2O: C, 65.68; H,5.88; N, 25.53. Found: C, 65.81; H, 5.49; N, 25.19.

Reference： [1]Journal of Chemical Research,2018,vol. 42,p. 608 - 610
[2]Journal of Medicinal Chemistry,2018,vol. 61,p. 2806 - 2822
[3]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 3873 - 3881
[4]Journal of Heterocyclic Chemistry,2017,vol. 54,p. 524 - 530
[5]Journal of Heterocyclic Chemistry,2018,vol. 55,p. 1410 - 1418

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[ CAS No. 160041-64-5 ] {[proInfo.proName]}

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[ 160041-64-5 ] Synthesis Path-Upstream 1~1

[ 160041-64-5 ] Synthesis Path-Downstream 1~3

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