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[ CAS No. 645-36-3 ]

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2D
Chemical Structure| 645-36-3
Chemical Structure| 645-36-3
Structure of 645-36-3 *Storage: {[proInfo.prStorage]}

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Product Details of [ 645-36-3 ]

CAS No. :645-36-3MDL No. :MFCD00008136
Formula : C6H15NO2 Boiling Point : 163°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :133.19Pubchem ID :69524
Synonyms :

Computed Properties of [ 645-36-3 ]

TPSA : 44.5 H-Bond Acceptor Count : 3
XLogP3 : -0.1 H-Bond Donor Count : 1
SP3 : 1.00 Rotatable Bond Count : 5

Safety of [ 645-36-3 ]

Signal Word:DangerClass:3
Precautionary Statements:P261-P305+P351+P338UN#:1989
Hazard Statements:H225-H315-H319-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 645-36-3 ]

  • Upstream synthesis route of [ 645-36-3 ]
  • Downstream synthetic route of [ 645-36-3 ]

[ 645-36-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 18805-25-9 ]
  • [ 645-36-3 ]
  • [ 14486-52-3 ]
Reference: [1] Synthesis, 1987, # 12, p. 1136 - 1138
  • 2
  • [ 89-98-5 ]
  • [ 645-36-3 ]
  • [ 34784-07-1 ]
Reference: [1] Monatshefte fuer Chemie, 1897, vol. 18, p. 5[2] Monatshefte fuer Chemie, 1894, vol. 15, p. 304
  • 3
  • [ 3132-99-8 ]
  • [ 645-36-3 ]
  • [ 34784-04-8 ]
Reference: [1] Patent: US2002/6923, 2002, A1,
  • 4
  • [ 645-36-3 ]
  • [ 591-31-1 ]
  • [ 39989-39-4 ]
Reference: [1] Patent: US6200978, 2001, B1,
  • 5
  • [ 67-56-1 ]
  • [ 645-36-3 ]
  • [ 3616-56-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 10, p. 2530 - 2533
  • 6
  • [ 52328-05-9 ]
  • [ 645-36-3 ]
  • [ 1450-93-7 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 4, p. 593 - 595
  • 7
  • [ 19847-12-2 ]
  • [ 645-36-3 ]
  • [ 119165-68-3 ]
YieldReaction ConditionsOperation in experiment
1.49 g
Stage #1: With sodium methylate In methanol at 10 - 35℃; for 0.416667 h;
Stage #2: With acetic acid In methanol at 50℃; for 1 h;
Stage #3: With hydrogenchloride In methanolReflux
Step 1:
2-(1H-Imidazol-2-yl)pyrazine
2,2-Diethoxyethanamine (3 g, 2.25 mmol) was dissolved in dry methanol (20 mL).
To this was added sodium methoxide (1.22 g, 22.5 mmol, as a 25percent solution in methanol).
After stirring for 25 minutes at room temperature, pyrazine-2-carbonitrile (2.37 g, 22.5 mmol) and acetic acid (1.35 g, 22.5 mmol) were added and the subsequent solution was stirred at 50° C. for 1 hour. MeOH (40 mL) and 6N HCl (12 mL) were added and the reaction was stirred at reflux overnight.
The reaction mixture was cooled to room temperature and partitioned between 1:1 Et2O and water (60 mL) and the layers were separated.
The aqueous layer was basified to pH 9/10 and extracted with 10percent MeOH in DCM.
The combined organic extracts were dried (MgSO4), filtered and concentrated to give the desired compound (1.49 g yellow solid).
1H NMR (400 MHz, MeOH-d4) δ ppm: 7.67 (s, 1H), 7.09 (d, J=1.8 Hz, 1H), 6.99 (d, J=2.5 Hz, 1H), 5.72 (s, 2H)
Reference: [1] Patent: WO2012/93148, 2012, A1, . Location in patent: Page/Page column 36-37
[2] Patent: US2014/11802, 2014, A1, . Location in patent: Paragraph 0196; 0197
  • 8
  • [ 76003-29-7 ]
  • [ 645-36-3 ]
  • [ 345311-03-7 ]
Reference: [1] Patent: WO2009/158394, 2009, A1, . Location in patent: Page/Page column 69; 71
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