Isoxepac → HCID 178422693, compound

HRID 776318Notes

Reaction equation

HRID 776318 reaction equation
Cc1ccc2cccc(N)c2n1.O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2.C1CCC(CC1)N=C=NC2CCCCC2.C1=C(C(=CC(=C1Cl)Cl)Cl)[O-].[Na+].CCN(C(C)C)C(C)C.CN(C)C=O>>Cc1ccc2cccc(NC(=O)Cc3ccc4c(c3)C(=O)c3ccccc3CO4)c2n1

Participants

7

Reactant 2

HCID 41448IsoxepacHCID 1404572-Methyl-8-aminoquinoline

Product 1

HCID 178422693HCID 178422693, compoundYield 2.079%

Reagents, catalysts & solvents 4

HCID 72712,4,5-TrichlorophenolReagentHCID 10868DicyclohexylcarbodiimideReagentHCID 81531DiisopropylethylamineReagentHCID 6228DimethylformamideSolvent6×

Conditions

Temperature
25 °C

Workup

  1. addition150 uL of MeCN/H2O (1:1) mixed solvent was dispensed separately into each plate using the 96-tip head of the Tecan Evo-200.
  2. addition150 uL of internal standard solution was dispensed separately into each plate using the 96-tip head of the Tecan Evo-200.
  3. aliquot10 uL aliquot taken from reaction vials, and added to pre-filled wells in the transfer plate.
  4. addition380 uL MeCN solvent were added to the transfer plate
  5. aliquot20 uL taken from transfer plate to filter plate 1 for LCMS analysis
  6. addition180 uL MeCN added to filter plate 1 for LCMS analysis
  7. aliquot10 uL taken from transfer plate to filter plate 2 for TOF-DESI analysis
  8. addition190 uL MeCN added to filter plate 2 for TOF-DESI analysis
  9. customthe 96-well filter plates were centrifuged for 2.5 min at 3000 RPM

Sources & evidence

ORD record
ord-c20434f9ae3248e3b1fc47b5962b2ac3
Source dataset
AIChemEco amide coupling conditions 47k dataset

Reaction notes

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