Pyrrole-2-carboxylicacid,3-methyl-(6CI,7CI)

PREPARATION 123-Methyl-1W-pyrrole-2-carboxylic acid 2.0 g (14.37 mmol) of methyl 3-methyl-1 H-pyrrole-2-carboxylate (purchased from Otava ChemicalsPREPARATION 12Methyl 3-methyl-1 H-pyrrole-2-carboxylate (10 g, 0.07 mol) was dissolved in 200 mL methanol and a solution of sodium hydroxide (2N, 108 ml_, 0.22 mol) was added. The mixture was heated at 60 °C overnight. The solvent was evaporated and the residue was acidified to pH 2-3 with 2N hydrochloric acid. A white precipitate was formed and was filtered and washed with cool water. The solid was dried in the oven to give 6.97 g (77percent yield) of the desired compound. Purity 100percent. LRMS (m/z): 126 (M+1 )Methyl 3-methyl-1 /-/-pyrrole-2-carboxylate (10 g, 0.07 mol, purchased at Aurora Building Blocks, reference number A00.567.027) was dissolved in 200 mL methanol and a solution of sodium hydroxide (2N, 108 mL, 0.22 mol) was added. The mixture was heated at 60 °C overnight. The solvent was evaporated and the residue was acidified to pH 2-3 with 2N hydrochloric acid. A white precipitate was formed and filtered and washed with cool water. The solid was dried in a vacuum oven to give 6.97 g (77percent yield) of the desired compound. Purity 100percent.LRMS (m/z): 126 (M+1 )10.0 g (65.3 mmol) of ethyl 3-methyl-1 H-pyrrole-2-carboxylate (purchased from AstatechCompound II-2 (1.562 g, 12.5 mmol), 2-Chloroethylamine hydrochloride (1.882 g, 16.2 mmol) and HATU (6.170 g, 16.2 mmol) were dissolved in 50 mL of dichloromethane, and 5.2 mL of DIPEA was added and reacted at room temperature for 2 hours.Add 100 mL of saturated aqueous sodium hydrogencarbonate solution and extract with dichloromethane.Purification by silica gel column chromatography gave Compound II-3 (1.852 g) as pale yellowOily.

Molecular Weight:125.13
XLogP3:0.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:125.047678466
Monoisotopic Mass:125.047678466
Topological Polar Surface Area:53.1
Heavy Atom Count:9
Complexity:124
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes