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Chemical Structure| 111-96-6 Chemical Structure| 111-96-6

Structure of 111-96-6

Chemical Structure| 111-96-6

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Product Details of [ 111-96-6 ]

CAS No. :111-96-6
Formula : C6H14O3
M.W : 134.17
SMILES Code : COCCOCCOC
MDL No. :MFCD00008503
InChI Key :SBZXBUIDTXKZTM-UHFFFAOYSA-N
Pubchem ID :8150

Safety of [ 111-96-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H360
Precautionary Statements:P201-P308+P313
Class:3
UN#:3271
Packing Group:

Application In Synthesis of [ 111-96-6 ]

* 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.

  • Downstream synthetic route of [ 111-96-6 ]

[ 111-96-6 ] Synthesis Path-Downstream   1~2

  • 1
  • 5-(4-chloro-6-oxo-6,7-dihydro-pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1H-pyrrole-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide [ No CAS ]
  • [ 111-96-6 ]
  • [ 26807-73-8 ]
  • [ 346599-73-3 ]
YieldReaction ConditionsOperation in experiment
13.5 mg (42%) With toluene-4-sulfonic acid; In hydrogenchloride; 1-methyl-2-pyrrodinone; EXAMPLE 12 SYNTHESIS OF 5-[4-(1-BENZYL-1H-INDOL-5-YLAMINO)-6-OXO-6,7-DIHYDRO-PYRROLO [2,3-D]PYRIMIDIN-5-YLIDENEMETHYL]-1H-PYRROLE-2-CARBOXYLIC ACID (2-MORPHOLIN-4-YL-ETHYL)-AMIDE HYDROCHLORIDE (FORMULA 12) A mixture of 5-(4-chloro-6-oxo-6,7-dihydro-pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1H-pyrrole-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide, 1 -benzyl-1H-indol-5-ylamine and p-toluenesulfonic acid (5 mg) in 2 mL of 1-methyl-2-pyrrodinone and 2-methoxyethyl ether (1:3) was heated at 170-185 C. for 7 to 15 hours. The reaction mixture was evaporated to dryness and purified by reversed phase HPLC, then dissolved in 2N HCl and acetonitrile and freeze-dried to give 13.5 mg (42%) of the title compound. MS 589.3 [M++1].
  • 2
  • [ 111-96-6 ]
  • methyl 2-(cyclopropylamino)nicotinate [ No CAS ]
  • [ 133627-45-9 ]
  • [ 133627-47-1 ]
YieldReaction ConditionsOperation in experiment
A 500 ml 3-neck round-bottom flask was fitted with an overhead stirrer, a thermocouple and an addition funnel under N2 The flask was charged with CAPIC (15 g, 105 mrnole, 1.0 equiv) and NaH (7.56g, 189 mmole, 1.8 equiv), followed by diglyme (75 ml, Sml/g of CAPIC). The mixture was stirred while heating to 30 C, then held at 30 - 35 C for 30 minutes, upon which gradual evolution of H2 gas was observed. The temperature of the mixture was increased to 60 C over a time period of about 3 hours. The reaction was held constant until the evolution of H2 gas had subsided, e.g. 20-30 minutes. A separate 150 mL, 3 necked flask, purged with N2, was charged with Me-CAN (21 .19 g, 192.2 mmol, 1 .05 equiv) and diglyrne (22.5 ml, lrnl/g) and the mixture was heated to -55C. The solution of Me-CAN was slowly transferred to the suspension of CAPIC anion while maintaining the temperature of the CAPIC mixture at 60 - 65 C. The charge line was rinsed of Me-CAN with 5 ml of diglyme. The resulting reaction mixture was held at 60-65 C for about 2 hours, and then assayed for reaction completion e.g. by HPLC or UPLC. After the reaction was complete, the reaction mixture was heated to 80 C and held at this temperature until used in the next step
 

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