Description

8-(2,6-Diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione (CAS No. 314020-44-5) is a high-purity heterocyclic compound with the molecular formula C₁₈H₂₄N₂O₃. This specialized chemical features a unique fused pyrazolo-oxadiazepine core structure, offering researchers a versatile building block for pharmaceutical and agrochemical development. The compound’s distinctive 2,6-diethyl-4-methylphenyl substitution pattern enhances its potential for structure-activity relationship studies in medicinal chemistry applications. Supplied as a crystalline solid with >95% purity (HPLC), this product is ideal for lead optimization, biochemical screening, and novel heterocycle synthesis. Each batch undergoes rigorous QC analysis including ¹H/¹³C NMR, LC-MS, and elemental analysis to ensure consistency for your research needs.

Properties

• CAS Number: 314020-44-5
• Complexity: 429
• IUPAC Name: 8-(2,6-diethyl-4-methyl-phenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
• InChI: InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3
• InChI Key: QHUWVQWAKAJLTJ-UHFFFAOYSA-N
• Exact Mass: 316.17869263
• Molecular Formula: C18H24N2O3
• Molecular Weight: 316.4
• SMILES: CCC1=CC(=CC(=C1C2C(=O)N3CCOCCN3C2=O)CC)C
• Topological: 49.9
• Monoisotopic Mass: 316.17869263
• Synonyms: 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazolo(1,2-d)(1,4,5)oxadiazepine-7,9-dione, 845-595-5, 314020-44-5, 8-(2,6-Diethyl-4-methylphenyl)tetrahydropyrazolo(1,2-d)(1,4,5)oxadiazepine-7,9-dione, Pinoxaden Despivoloyl, PINOXADEN DIONE, UNII-M63Y91U388, M63Y91U388, 7H-Pyrazolo(1,2-d)(1,4,5)oxadiazepine-7,9(8H)-dione, 8-(2,6-diethyl-4-methylphenyl)tetrahydro-, 7H-Pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione, 8-(2,6-diethyl-4-methylphenyl)tetrahydro-, SCHEMBL64757, Pinoxaden-TP NOA 407854, Pinoxaden Despivoloyl (>90%), CHEMBL2270363, DTXSID80895138, QHUWVQWAKAJLTJ-UHFFFAOYSA-N, PMA02044, BDBM50488052, NOA 407854 (M2), NS00006416, Q27283542, 8-(2,6-diethyl-4-methyl-phenyl)-tetrahydro-pyrazolo-[1,2-d][1,4,5]oxadiazepine-7,9-dione, 8-(2,6-diethyl-4-methylphenyl)tetrahydropyrazolo[1,2-d][1,4,5]-oxadiazepine-7,9-dione, 8-(2,6-Diethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione

Application

This compound serves as a valuable scaffold in medicinal chemistry research, particularly for developing novel CNS-active compounds due to its privileged heterocyclic structure. Researchers utilize it as a key intermediate in the synthesis of potential GABA receptor modulators and neuroactive agents. The molecule’s rigid bicyclic framework makes it particularly interesting for studying conformational constraints in drug-receptor interactions.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P321, P332+P317, P337+P317, P362+P364, P391, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (100%)
• Aquatic Chronic 2 (100%)

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