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[ CAS No. 1111638-74-4 ] {[proInfo.proName]}

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Chemical Structure| 1111638-74-4
Chemical Structure| 1111638-74-4
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Product Details of [ 1111638-74-4 ]

CAS No. :1111638-74-4 MDL No. :MFCD12756165
Formula : C8H7IN4S Boiling Point : -
Linear Structure Formula :- InChI Key :XBRURAHDFBJPMJ-UHFFFAOYSA-N
M.W : 318.14 Pubchem ID :46864160
Synonyms :

Safety of [ 1111638-74-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1111638-74-4 ]

* 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 [ 1111638-74-4 ]
  • Downstream synthetic route of [ 1111638-74-4 ]

[ 1111638-74-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 956722-10-4 ]
  • [ 1111638-74-4 ]
YieldReaction ConditionsOperation in experiment
54.6%
Stage #1: With sulfuric acid; iodine; acetic acid; potassium iodide; sodium nitrite In water at -3 - 50℃; for 2 h;
Preparation of 4-(5-iodo-1 H-pyrazol-4-yl)-2-(methylthio)pyrimidine (A)A solution of NaNO2 (20.0 g, 0.29 mol) in water (150 mL) was poured into a solution of 4-(2- (methylthio)pyrimidin-4-yl)-1 H-pyrazol-5-amine 6 (50.0 g, 0.24 mol) in a mixture of glacial acetic acid (400 mL) and water (100 mL) at -3 0C. The temperature increased to -1 0C. Concentrated H2SO4 (10 mL) was added to the obtained solution, and a solution of potassium iodide (120.0 g, 1.2 mol.) and I2 (123.0 g, 10.48 mol) in water (200 mL) was added dropwise. The obtained solution was heated to 50 0C for 2 h, and the mixture was neutralized with aqueous ammonia. Excess iodine was treated with Na2S2O3. The precipitate was filtered, and the filtrate was extracted with ethyl acetate. The organic layer was evaporated, and the residue was purified by chromatography (THF: EtOAc = 4:1 ) to give 4-(5-iodo-1 H- pyrazol-4-yl)-2-(methylthio)pyrimidine (A) (42.2 g, 54.6percent) as a yellow solid. 1H NMR (400 MHz, DMSO): δ 8.55 (d, 1 H), 8.35 (s, 1H), 7.55 (d, 1 H), 2.55 (s, 3H).
Reference: [1] Patent: WO2009/16460, 2009, A2, . Location in patent: Page/Page column 40; 59
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