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[ CAS No. 91533-21-0 ]

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2D
Chemical Structure| 91533-21-0
Chemical Structure| 91533-21-0
Structure of 91533-21-0 *Storage: {[proInfo.prStorage]}

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Alternatived Products of [ 91533-21-0 ]

Product Details of [ 91533-21-0 ]

CAS No. :91533-21-0MDL No. :MFCD21604255
Formula : C6H4N2O2S Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :168.17Pubchem ID :-
Synonyms :

Computed Properties of [ 91533-21-0 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 91533-21-0 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 91533-21-0 ]

  • Upstream synthesis route of [ 91533-21-0 ]
  • Downstream synthetic route of [ 91533-21-0 ]

[ 91533-21-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91533-21-0 ]
  • [ 699-89-8 ]
YieldReaction ConditionsOperation in experiment
49% for 2.5 h; Heating / reflux A 250 mL, round-bottomed flask was equipped with a stir bar and reflux condenser. To the flask was added the product of step 3 (2.5 g, 14.8 mmol), phosphorus oxychloride (45 mL, 481 mmol), and pyridine (4.57 mL, 55 mmol) and refluxed for 2.5 h. The reaction was cooled to rt and poured over ice. The mixture was separated and the aqueous layer was extracted with chloroform (4 x 75 mL). The organic layers were combined, dried (Na2SO4) and concentrated by rotary evaporation to give a dark yellow solid. Desired 4,7- dichlorothieno[2,3-d]pyridazine (Intermediate B; 1.5 g, 7.3 mmol; 49percent yield); mp = 260-263 0C; 1H NMR (DMSO-d6) 8.55 (d, J = 5.7, 1), 7.80 (d, J = 5.7, 1); ES MS (M+H)+= 206; TLC (hexane- EtOAc, 70:30); Rf = 0.56. See also Robba, M.; Bull. Soc. Chim. Fr.; 1967, 4220-4235.
49% for 2.5 h; Heating / reflux A 250 mL, round-bottomed flask was equipped with a stir bar and reflux condenser. To the flask was added the product of step 3 (2.5 g, 14.8 mmol), phosphorus oxychloride (45 mL, 481 mmol), and pyridine (4.57 mL, 55 mmol) and refluxed for 2.5 h. The reaction was cooled to rt and poured over ice. The mixture was separated and the aqueous layer was extracted with chloroform (4.x.75 mL). The organic layers were combined, dried (Na2SO4) and concentrated by rotary evaporation to give a dark yellow solid. Desired 4,7-dichlorothieno[2,3-d]pyridazine (Intermediate B; 1.5 g, 7.3 mmol; 49percent yield); mp=260-263° C.; 1H NMR (DMSO-d6) 8.55 (d, J=5.7, 1), 7.80 (d, J=5.7, 1); ES MS (M+H)+=206; TLC (hexane-EtOAc, 70:30); Rf=0.56. See also Robba, M.; Bull. Soc. Chim. Fr.; 1967, 4220-4235.
Reference: [1] Patent: WO2007/118602, 2007, A1, . Location in patent: Page/Page column 57
[2] Patent: US6689883, 2004, B1, . Location in patent: Page column 50
[3] Bulletin de la Societe Chimique de France, 1967, p. 4220 - 4235
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1964, vol. 259, p. 4726 - 4728
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