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[ CAS No. 259654-73-4 ]

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2D
Chemical Structure| 259654-73-4
Chemical Structure| 259654-73-4
Structure of 259654-73-4 *Storage: {[proInfo.prStorage]}

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Product Details of [ 259654-73-4 ]

CAS No. :259654-73-4MDL No. :MFCD00662517
Formula : C7H10N2O2S Boiling Point : 324.2±27.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :186.23Pubchem ID :2763571
Synonyms :

Computed Properties of [ 259654-73-4 ]

TPSA : 93.4 H-Bond Acceptor Count : 5
XLogP3 : 0.8 H-Bond Donor Count : 1
SP3 : 0.43 Rotatable Bond Count : 3

Safety of [ 259654-73-4 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H320-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 259654-73-4 ]

  • Upstream synthesis route of [ 259654-73-4 ]
  • Downstream synthetic route of [ 259654-73-4 ]

[ 259654-73-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 17356-08-0 ]
  • [ 105983-77-5 ]
  • [ 259654-73-4 ]
YieldReaction ConditionsOperation in experiment
63% at 100℃; for 1.00 h; To a solution of bromide from Step 1 (18 g, 86 [MMOL)] in toluene (100 mL) was added thiourea (10.5 g, 138 [MMOL).] The reaction mixture was heated to [100C] for 1 h, cooled to rt, and the solvent removed under reduced pressure. The residue was dissolved in [CH2CI2] (100 mL), a saturated solution of [NAHC03] (75 mL) was added, and the mixture was vigorously stirred for 10 minutes. The organic layer was separated, dried [(NA2SO4),] filtered, and concentrated under reduced pressure. The residue was then recrystallized from [CH2CI2/HEXANES] to provide the product (10 g, 63percent) as a white solid. [(C7H10N202S)] : LC-MS, RT 0.76 min, (M+H) [+] 187.0 ;'H NMR [(CDCI3)] : [6] 2.23 (s, 3H), 3.70 (s, 2H), 3.75 (s, 3H), 4.83-4. 95 (broad s, 2H).
63% at 100℃; for 1.00 h; To a solution of bromide of Example 170 (18 g, 86 mmol) in toluene (100 mL) was added thiourea (10.5 g, 138 mmol).
The reaction mixture was heated to 100° C. for 1 hour, cooled to rt, and the solvent removed under reduced pressure.
The residue was dissolved with CH2Cl2 (100 mL), a saturated solution NaHCO3 (75 mL) added, and the mixture was vigorously stirred for 10 minutes.
The organic layer was separated, dried (Na2SO4), filtered, and concentrated under reduced pressure.
The residue was then recrystallized from CH2Cl2/hexanes to provide the product (10 g, 63percent) as a white solid. (C7H10N2O2S): LC-MS, RT 0.76 min, M+H 187.0; 1H NMR (CDCl3): δ 2.23 (s, 3H), 3.70 (s, 2H), 3.75 (s, 3H), 4.83-4.95 (broad s, 2H).
63% at 100℃; for 1.00 h; To a solution of bromide of Example 170 (18 g, 86 mmol) in toluene (100 mL) was added thiourea (10.5 g, 138 mmol).
The reaction mixture was heated to 100° C. for 1 hour, cooled to rt, and the solvent removed under reduced pressure.
The residue was dissolved with CH2Cl2 (100 mL), a saturated solution NaHCO3 (75 mL) added, and the mixture was vigorously stirred for 10 minutes.
The organic layer was separated, dried (Na2SO4), filtered, and concentrated under reduced pressure.
The residue was then recrystallized from CH2Cl2/hexanes to provide the product (10 g, 63percent) as a white solid. (C7H10N2O2S): LC-MS, RT 0.76 min, M+H 187.0; 1H NMR (CDCl3): δ 2.23 (s, 3H), 3.70 (s, 2H), 3.75 (s, 3H), 4.83-4.95 (broad s, 2H).
Reference: [1] Patent: WO2004/11446, 2004, A1. Location in patent: Page 90
[2] Patent: US2018/153859, 2018, A1. Location in patent: Paragraph 0548; 0549
[3] Patent: US2018/153860, 2018, A1. Location in patent: Paragraph 0550; 0551
  • 2
  • [ 30414-53-0 ]
  • [ 259654-73-4 ]
Reference: [1] Patent: US2018/153860, 2018, A1
[2] Patent: US2018/153859, 2018, A1
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