Description

N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-nitrophenyl)acetamide (CAS No. 1139453-98-7) is a high-purity synthetic compound with the molecular formula C₁₄H₂₀N₄O₃. This specialized chemical features a unique molecular structure combining a methylpiperazine moiety with a nitrophenylacetamide group, making it a valuable intermediate for pharmaceutical research and organic synthesis. The compound is supplied as a solid with ≥95% purity (HPLC), rigorously tested for quality assurance including NMR, LC-MS, and elemental analysis. Proper storage at 2-8°C in a tightly sealed container under inert atmosphere is recommended for long-term stability. Researchers should handle this material with appropriate PPE due to its potential reactivity.

Properties

• CAS Number: 1139453-98-7
• Complexity: 369
• IUPAC Name: N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-nitrophenyl)acetamide
• InChI: InChI=1S/C14H20N4O3/c1-15-7-9-17(10-8-15)11-14(19)16(2)12-3-5-13(6-4-12)18(20)21/h3-6H,7-11H2,1-2H3
• InChI Key: LSQRHFSGOUDQDS-UHFFFAOYSA-N
• Exact Mass: 292.15354051
• Molecular Formula: C14H20N4O3
• Molecular Weight: 292.33
• SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)[N+](=O)[O-]
• Topological: 72.6
• Monoisotopic Mass: 292.15354051
• Synonyms: 1139453-98-7, N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-nitrophenyl)acetamide, DTXSID00634602, DTXCID70585354, 813-785-7, N,4-Dimethyl-N-(4-nitrophenyl)-1-piperazineacetamide, 1-Piperazineacetamide, N,4-dimethyl-N-(4-nitrophenyl)-, MFCD18207135, ET4MD86VUD, SCHEMBL1361808, SCHEMBL13808932, LSQRHFSGOUDQDS-UHFFFAOYSA-N, BCP18516, N-Methyl-2-(4-methyl-1-piperazinyl)-N-(4-nitrophenyl)acetamide, AKOS024262403, AC-25013, AS-30107, DA-47790, SY116218, CS-0005890, N-Methyl-2-(4-methylpiperazin-1-yl)-N-(4-nitrophenyl) acetamide

Application

This compound serves as a key building block in medicinal chemistry research, particularly for developing novel kinase inhibitors and CNS-active pharmaceuticals. Its structural features make it valuable for structure-activity relationship (SAR) studies in drug discovery programs. The nitrophenyl group provides opportunities for further chemical modifications through reduction or substitution reactions.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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