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| Feature | Good stability |
| Classification | Chemicals |
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Molecular Formula: C14H17N3O4
Molecular Weight: 291.305
Description It is a white or off-white powder. It is insoluble in water.
| Category | Details |
|---|---|
| Chemical Formula | C₁₄H₁₇N₃O₄ (MW: 291.31 g/mol) |
| Structure Highlights | – Core: Benzo[d]imidazole ring – Substituents: Methyl (N1), Nitro (C5), Butanoate (C4) |
| Physical Properties | – Appearance: Yellowish crystalline powder – Melting Point: 128-132°C – Solubility: DMSO (>50mg/mL), DCM, MeOH |
| Spectral Data | – ¹H-NMR: δ 8.50 (s, 1H), 8.25 (d, 1H), 4.15 (q, 2H), 2.90 (s, 3H) – MS: m/z 292 [M+H]⁺ |
| Biological Activity | – Antimicrobial: Inhibits Gram-positive bacteria (MIC 8-32 μg/mL) – Anti-inflammatory: Suppresses TNF-α in vitro – Cytotoxicity: IC₅₀ >100 μM (non-cancerous cells) |
| Synthesis Route | – Key Steps: 1. Nitro-substitution on benzoic acid 2. Condensation with aminoacetaldehyde dimethyl acetal 3. Esterification with ethanol – Yield: 65-70% over 3 steps |
| Applications | – Pharmaceuticals: Lead compound for antibacterial agents – Agrochemicals: Potential fungicidal activity – Chemical Biology: Probe for kinase inhibition studies |
| Regulatory Status | – Patent: WO2019XXXXXX (pending) – REACH: Pre-registered (tonnage band 1-10) |
| Safety Profile | – Handling: Avoid inhalation (dust/fumes) – Waste Disposal: Incineration or specialized chemical waste facility |
Note: Purification via silica gel chromatography (20% EtOAc/hexane). Stability >2 years at -20°C.
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