Description

3-((Methylamino)carbonyl)-5-nitrobenzoic acid (CAS No. 1954-97-8) is a high-purity nitroaromatic carboxylic acid derivative with the molecular formula C₉H₈N₂O₅. This compound features both a methylcarbamoyl group and a nitro group attached to a benzoic acid backbone, making it a versatile intermediate for organic synthesis and pharmaceutical research. With an IUPAC name of 3-(methylcarbamoyl)-5-nitrobenzoic acid, it is supplied as a fine crystalline powder with ≥95% purity (HPLC). Ideal for use in peptide coupling reactions, enzyme inhibition studies, and as a precursor for advanced material synthesis. Packaged under inert gas in amber glass vials to ensure stability. MSDS and analytical certificates available upon request.

Properties

• CAS Number: 1954-97-8
• Complexity: 312
• IUPAC Name: 3-(methylcarbamoyl)-5-nitro-benzoic acid
• InChI: InChI=1S/C9H8N2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
• InChI Key: GVKLFFIPALKQFM-UHFFFAOYSA-N
• Exact Mass: 224.04332136
• Molecular Formula: C9H8N2O5
• Molecular Weight: 224.17
• SMILES: CNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
• Topological: 112
• Monoisotopic Mass: 224.04332136
• Synonyms: 1954-97-8, 3-[(Methylamino)carbonyl]-5-nitrobenzoic acid, 3-((Methylamino)carbonyl)-5-nitrobenzoic acid, EINECS 217-788-9, 217-788-9, 3-(methylcarbamoyl)-5-nitrobenzoic acid, 5-NITRO-ISOPHTHALIC ACID MONOMETHYL AMIDE, N-Methyl-5-nitro-isophthalamic Acid, 3-CARBOXY-5-NITRO-N-METHYLBENZAMIDE, VM83HK2U5U, SCHEMBL15329823, DTXSID30941311, GVKLFFIPALKQFM-UHFFFAOYSA-N, DB-044910, NS00046607, Benzoic acid, 3-[(methylamino)carbonyl]-5-nitro-, 3-[Hydroxy(methylimino)methyl]-5-nitrobenzoic acid, A1-87855

Application

This compound serves as a key intermediate in the synthesis of pharmacologically active molecules, particularly those targeting enzyme inhibition pathways. Researchers utilize it in the development of novel carbamate-based inhibitors and nitroaromatic probes for biochemical studies. Its reactive carboxyl group enables facile conjugation with amines and alcohols under standard coupling conditions.

Safety and Hazards

GHS Hazard Statements

• H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (66.7%)
• Eye Irrit. 2 (66.7%)
• STOT SE 3 (66.7%)

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.