1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde

Base Information

• Chemical Name: 1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
• CAS No.: 22162-51-2
• Molecular Formula: C12H10 N2 O3
• Molecular Weight: 230.223
• Hs Code.: 2933990090
• European Community (EC) Number: 627-076-3
• DSSTox Substance ID: DTXSID10352966
• Wikidata: Q82130416
• ChEMBL ID: CHEMBL1529112
• Mol file: 22162-51-2.mol

Synonyms:1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde;22162-51-2;1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde;1-(2-Nitrophenylmethyl)-2-pyrrolecarboxaldehyde;1-(2-NITROBENZYL)PYRROLE-2-CARBOXALDEHYDE;1-(2-Nitrophenylmethyl)-2-pyrrolecarboxaldehydye;1-(2-nitrobenzyl)-2-pyrrolecarboxaldehyde;Cambridge id 6953107;MLS000677165;SCHEMBL3686189;CHEMBL1529112;DTXSID10352966;AKFAPUIPEQSHJL-UHFFFAOYSA-N;HMS2615D10;BBL015256;MFCD00792865;STK320347;AKOS000411370;AM84790;SB62513;SMR000270992;CS-0316333;FT-0605560;1-(2-Nitrophenylmethyl)-2-pyrrolecarbaldehyde;1-(2-nitrobenzyl)-1h-pyrrole-2-carboxaldehyde;1-[(2-nitrophenyl)methyl]-2-pyrrolecarboxaldehyde;5W-0849;A815981;1-[(2-nitrophenyl)methyl]-1H-pyrrole-2-carbaldehyde

Chemical Property of 1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde

Chemical Property:

• Vapor Pressure: 2.78E-06mmHg at 25°C
• Melting Point: 137-139°C
• Refractive Index: 1.61
• Boiling Point: 389.8°Cat760mmHg
• PKA: -7.78±0.70(Predicted)
• Flash Point: 189.5°C
• PSA: 67.82000
• Density: 1.26g/cm³
• LogP: 2.78030
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.06914219
• Heavy Atom Count: 17
• Complexity: 290

Purity/Quality:

97% ^*data from raw suppliers

1-(2-Nitrobenzyl)-1H-pyrrole-2-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CN2C=CC=C2C=O)[N+](=O)[O-]

Technology Process of 1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde

There total 5 articles about 1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde 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: 100.0%

2-pyrrole aldehyde (1003-29-8,254729-95-8) + 2-nitrophenylmethyl bromide (3958-60-9) → 1-(2-Nitrobenzyl)-2-pyrrolecarboxaldehyde (22162-51-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 4h;

DOI:10.1021/acs.jmedchem.8b00697

Reference yield: 93.8%

2-pyrrole aldehyde (1003-29-8,254729-95-8) + (2-nitrophenyl)methyl methanesulfonate (163915-96-6) → 1-(2-Nitrobenzyl)-2-pyrrolecarboxaldehyde (22162-51-2)

Guidance literature:

2-pyrrole aldehyde; With sodium hydroxide; In tetrahydrofuran; N,N-dimethyl-formamide; at 0 ℃; for 1h;

(2-nitrophenyl)methyl methanesulfonate; With lithium bromide; In tetrahydrofuran; N,N-dimethyl-formamide; at 5 - 25 ℃; for 2h; Temperature;

Reference yield:

2-pyrrole aldehyde (1003-29-8,254729-95-8) + 2-nitrobenzyl chloride (612-23-7) → 1-(2-Nitrobenzyl)-2-pyrrolecarboxaldehyde (22162-51-2)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) DMF, from 20 deg C to 30 deg C, 2.) DMF, RT;

DOI:10.1021/jm00178a020

upstream raw materials:

2-pyrrole aldehyde

2-nitrobenzyl chloride

2-nitrophenylmethyl bromide

(2-nitrophenyl)methyl methanesulfonate

Downstream raw materials:

10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine

N-[5-(5H-pyrrolo[2, 1-c][1, 4]benzodiazepin-10(11H)-ylcarbonyl)-2-pyridinyl]-2-nitrobenzamide

N-[5-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)-2-pyridinyl]-5-fluoro-2-methylbenzamide