5-Nitro-2-(pyrrolidin-1-yl)benzoic acid

Base Information

• Chemical Name: 5-Nitro-2-(pyrrolidin-1-yl)benzoic acid
• CAS No.: 19555-48-7
• Molecular Formula: C11H12N2O4
• Molecular Weight: 236.227
• Hs Code.: 2933990090
• European Community (EC) Number: 873-713-5
• DSSTox Substance ID: DTXSID60369382
• Nikkaji Number: J2.508.109I
• Wikidata: Q82156440
• Mol file: 19555-48-7.mol

Synonyms:19555-48-7;5-Nitro-2-(pyrrolidin-1-yl)benzoic acid;5-nitro-2-pyrrolidin-1-ylbenzoic acid;5-nitro-2-(1-pyrrolidinyl)benzenecarboxylic acid;5-nitro-2-(1-pyrrolidinyl)Benzoic acid;5-nitro-2-pyrrolidin-1-yl-benzoic Acid;Benzoic acid,5-nitro-2-(1-pyrrolidinyl)-;Cambridge id 6452672;Oprea1_459372;SCHEMBL10502203;DTXSID60369382;RQSZZLSHECUEDX-UHFFFAOYSA-N;2-Pyrrolizino-5-nitrobenzoic acid;BBL025657;MFCD01764471;STL377104;AKOS000113908;BB 0244161;CS-0307714;FT-0678157;EN300-05577;7Y-0712;A880129;SR-01000234960;J-517867;SR-01000234960-1;Z55982515;(4-METHYL-1-OXOPHTHALAZIN-2(1H)-YL)ACETICACID

Chemical Property of 5-Nitro-2-(pyrrolidin-1-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 9.44E-09mmHg at 25°C
• Melting Point: 220 ºC
• Boiling Point: 446.4 ºC at 760 mmHg
• PKA: 1.93±0.22(Predicted)
• Flash Point: 223.8 ºC
• PSA: 86.36000
• Density: 1.403 g/cm³
• LogP: 2.48140
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 236.07970687
• Heavy Atom Count: 17
• Complexity: 309

Purity/Quality:

97% ^*data from raw suppliers

5-Nitro-2-(1-pyrrolidinyl)benzenecarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

Technology Process of 5-Nitro-2-(pyrrolidin-1-yl)benzoic acid

There total 3 articles about 5-Nitro-2-(pyrrolidin-1-yl)benzoic acid 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: 99.0%

pyrrolidine (123-75-1) + 2-chloro-5-nitrobenzoic acid (2516-96-3) → 2-tetrahydropyrrolyl-5-nitrobenzoic acid (19555-48-7)

Guidance literature:

at 80 ℃; for 0.0833333h; microwave irradiation;

DOI:10.1021/jo070731i

Reference yield: 76.3%

pyrrolidine (123-75-1) + 2-fluoro-5-nitrobenzoic acid (7304-32-7) → 2-tetrahydropyrrolyl-5-nitrobenzoic acid (19555-48-7)

Guidance literature:

In 1,4-dioxane; at 20 ℃; for 2h;

DOI:10.1016/j.ejmech.2021.113316

Reference yield:

o-fluoro-benzoic acid (445-29-4) → 2-tetrahydropyrrolyl-5-nitrobenzoic acid (19555-48-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / 2 h / 0 - 20 °C

2: 1,4-dioxane / 2 h / 20 °C

With sulfuric acid; nitric acid; In 1,4-dioxane;

DOI:10.1016/j.ejmech.2021.113316

upstream raw materials:

pyrrolidine

2-chloro-5-nitrobenzoic acid

o-fluoro-benzoic acid

2-fluoro-5-nitrobenzoic acid

Downstream raw materials:

5-amino-2-pyrrolidino-benzoic acid

5-chloro-2-(1-pyrrolidinyl)benzoic acid

methyl 4-(2-(5-chloro-2-pyrrolidino-benzoylamino)-ethyl)-benzoate

1-(4-nitro-phenyl)-pyrrolidine

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