HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Ethyl-3-methylpentanamid
Axiquel · Nirvani · Nirvanil · McN-X-181 · NSC-32363 · valnoctamide · Valmethamide · 2-Ethyl-3-methylvaleramide
Identifikatoren & physikalische Daten
| CAS No. | 4171-13-5 |
|---|---|
| Summenformel | C8H17NO |
| Durchschnittliche Molmasse | 143,23 g/mol |
| Monoisotopische Masse | 143,13101417 g/mol |
| SMILES | CCC(C)C(CC)C(N)=O |
| InChIKey | QRCJOCOSPZMDJY-UHFFFAOYSA-N |
| PubChem CID | 20140 |
| ChEMBL | CHEMBL1075733 |
| ChEBI | CHEBI:134767 |
| EC No. | 224-033-7 |
| DTXSID | DTXSID40863333 |
| Lokaler Name | 2-Ethyl-3-methylpentanamid |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 112 |
| Arzneimittel | DEA NFLIS-Drug Category -> Depressants and Tranquilizers |
| Schmelzpunkt | 113.5-1140C |
| Siedepunkt | 261.35°C (rough estimate) |
| Dichte | 0.9636 (rough estimate) |
| Brechungsindex | 1.4614 (estimate) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO: soluble20mg/mL, clear8.70g/L(temperature not stated) |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 16.81±0.50(Predicted) |
| Farbe | white to off-white |
| InChI | 1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10) |
| InChIKey | QRCJOCOSPZMDJY-UHFFFAOYSA-N |
| SMILES | CCC(C)C(CC)C(N)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | YV5950000 |
| R-Sätze (R) | 22 |
| Toxizität | LD50 oral in rat: 760mg/kg |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Beschreibung
Valnoctamide is an isomer of the valproic acid amide, valpromide. It has been marketed as an anxiolytic and sedative compound and suppresses neuropathic pain. Unlike valpromide, valnoctamide is not metabolized to its acid form, valnoctic acid, in vivo and has no teratogenicity. It abolishes the activity of myo-inositol-1-phosphate synthase in human brain crude homogenates (Ki = 0.18 mM). Valnoctamide suppresses electrographic seizures in animal models of status epilepticus, suggesting potential applications in managing epilepsy.