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[ CAS No. 6775-40-2 ]

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2D
Chemical Structure| 6775-40-2
Chemical Structure| 6775-40-2
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Product Details of [ 6775-40-2 ]

CAS No. :6775-40-2MDL No. :MFCD07382487
Formula : C9H9N3 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :159.19Pubchem ID :12733693
Synonyms :

Computed Properties of [ 6775-40-2 ]

TPSA : 54.7 H-Bond Acceptor Count : 2
XLogP3 : 1.4 H-Bond Donor Count : 2
SP3 : 0.00 Rotatable Bond Count : 1

Safety of [ 6775-40-2 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6775-40-2 ]

  • Upstream synthesis route of [ 6775-40-2 ]
  • Downstream synthetic route of [ 6775-40-2 ]

[ 6775-40-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 160041-64-5 ]
  • [ 6775-40-2 ]
YieldReaction ConditionsOperation 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
  • 2
  • [ 15764-47-3 ]
  • [ 6775-40-2 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 37, p. 5218 - 5220
  • 3
  • [ 70-11-1 ]
  • [ 6775-40-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3873 - 3881
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 7, p. 2806 - 2822
[3] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1410 - 1418
  • 4
  • [ 113-00-8 ]
  • [ 98-86-2 ]
  • [ 6775-40-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. <B> 19, # 6, p. 526 - 528
  • 5
  • [ 5699-40-1 ]
  • [ 70-11-1 ]
  • [ 6775-40-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 524 - 530
[2] Medicinal Chemistry Research, 2017, vol. 26, # 5, p. 1010 - 1021
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