HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methoxycarbonylcubanecarboxylic acid
4-(Methoxycarbonyl)cubane-1-carboxylic acid · 4-Methoxycarbonylcubanecarboxylic acid · 8-(methoxycarbonyl)cubane-1-carboxylic acid · 4-Methoxycarbonylcubanecarboxylic acid >=97% · 4-(methoxycarbonyl)pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]oct... · 1-Methyl pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylate · (1s,2r,3s,4s,5s,6s,7r,8s)-4-(methoxycarbonyl)cubane-1-carboxylic acid · Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylicacid, 1-methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 24539-28-4 |
|---|---|
| Summenformel | C11H10O4 |
| Durchschnittliche Molmasse | 206,19 g/mol |
| Monoisotopische Masse | 206,0579088 g/mol |
| SMILES | COC(=O)C12C3C4C1C1C2C3C41C(=O)O |
| InChIKey | ARRJEFLYRAVFJA-UHFFFAOYSA-N |
| PubChem CID | 369179 |
| ChEMBL | CHEMBL2006065 |
| EC No. | 691-562-1 |
| DTXSID | DTXSID50327274 |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 406 |
| Schmelzpunkt | 181°C |
| Siedepunkt | 341.5±42.0 °C(Predicted) |
| Dichte | 1.956 |
| Flammpunkt | 141.4℃ |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | powder or crystals |
| pKa (Säurekonstante) | 4.24±0.40(Predicted) |
| InChI | InChI=1S/C11H10O4/c1-15-9(14)11-5-2-6(11)4-7(11)3(5)10(2,4)8(12)13/h2-7H,1H3,(H,12,13) |
| InChIKey | ARRJEFLYRAVFJA-UHFFFAOYSA-N |
| SMILES | C12(C(OC)=O)C3C4C5(C(O)=O)C3C1C5C42 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29172090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Methoxycarbonylcubanecarboxylic Acid is a cubane derivative being studied for its potential to act as a benzene bioisostere.