HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Isopropylvaleriansure
Einecs 263-529-8 · Divalproex sodium-3 · 2-isopropylvaleric acid · Valproic acid Impurity C · Valproate Sodium Impurity · Sodium Valproate Impurity 3 · 2-propan-2-ylpentanoic acid · Valproic Acid EP Impurity C
Identifikatoren & physikalische Daten
| CAS No. | 62391-99-5 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCC(C(=O)O)C(C)C |
| InChIKey | ODPKTGAWWHZBOY-UHFFFAOYSA-N |
| PubChem CID | 147513 |
| ChEMBL | CHEMBL238698 |
| EC No. | 263-529-8 |
| DTXSID | DTXSID70881262 |
| Lokaler Name | 2-Isopropylvaleriansure |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 108 |
| Siedepunkt | 116 °C(Press: 12 Torr) |
| Dichte | 0.9076 g/cm3(Temp: 17 °C) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 4.74±0.20(Predicted) |
| Hauptanwendungen | pharmaceutical small molecule |
| InChI | 1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10) |
| InChIKey | ODPKTGAWWHZBOY-UHFFFAOYSA-N |
| SMILES | OC(=O)C(C(C)C)CCC |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2915900000 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A constitutional isomer of Valproic acid; a potent anticonvulsant. Sodium valproate impurity C