methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate

Base Information

• Chemical Name: methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate
• CAS No.: 120935-94-6
• Molecular Formula: C8H10 Br N O2
• Molecular Weight: 232.077
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10384005
• Mol file: 120935-94-6.mol

Synonyms:methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate;120935-94-6;SCHEMBL6468905;DTXSID10384005;LGBDYFSMZPRVLL-UHFFFAOYSA-N;VEA93594;AKOS015908603;DS-3100;SB62617;CS-0454231;FT-0628619

Chemical Property of methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate

Chemical Property:

• Vapor Pressure: 6.55E-05mmHg at 25°C
• Boiling Point: 344.5°C at 760 mmHg
• PKA: 15.20±0.50(Predicted)
• Flash Point: 162.2°C
• PSA: 42.09000
• Density: 1.503g/cm³
• LogP: 2.18060
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 230.98949
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate >95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(N1)C)Br)C(=O)OC

Technology Process of methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate

There total 2 articles about methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate (69687-80-5) → methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate (120935-94-6)

Guidance literature:

With pyridinium hydrobromide perbromide; triethylamine; In dichloromethane; at 0 ℃; for 2h;

DOI:10.1016/j.bmc.2011.10.067

Reference yield:

methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate (69687-80-5) + pyridinium hydrobromide perbromide (39416-48-3,91113-93-8) → methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate (120935-94-6)

Guidance literature:

In chloroform;

Reference yield: 54.0%

benzyl bromide (100-39-0) + methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate (120935-94-6) → methyl 1-benzyl-4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate

Guidance literature:

methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 1h;

benzyl bromide; In tetrahydrofuran; mineral oil; at 0 ℃; for 3h;

DOI:10.1016/j.bmc.2011.10.067

upstream raw materials:

methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

pyridinium hydrobromide perbromide

Downstream raw materials:

methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-<2-(phenylmethyl)benzoyl>-1-<<2-(trimethylsilyl)ethoxy>methyl>-1H-pyrrole-3-carboxylate

methyl 1-benzyl-2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate

4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carbonitrile