HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-methyl-1H-indole-2-carboxylic acid
5-METHYL-1H-INDOLE-2-CARBOXYLIC ACID · 5-Me-ICA · NSC 88873 · AKOS JY2083439 · 5-METHYLINDOLE-2-CARBOXYLIC ACID · 5-Methylindole-2-carboxyllic Acid · 1H-Indole-2-carboxylic acid, 5-Methyl- · 5-METHYLINDOLE-2-CARBOXYLIC ACID (5MeI2CA)
Identifikatoren & physikalische Daten
| CAS No. | 10241-97-1 |
|---|---|
| Summenformel | C10H9NO2 |
| Durchschnittliche Molmasse | 175,18 g/mol |
| Monoisotopische Masse | 175,06332853 g/mol |
| SMILES | Cc1ccc2[nH]c(C(=O)O)cc2c1 |
| InChIKey | DAITVOCMWPNFTL-UHFFFAOYSA-N |
| PubChem CID | 259188 |
| ChEMBL | CHEMBL23328 |
| EC No. | 680-894-2 |
| DTXSID | DTXSID20293351 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 217 |
| Schmelzpunkt | 236-238°C (dec.) |
| Siedepunkt | 236 °C(Press: 4.0 Torr) |
| Dichte | 1.340±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.48±0.30(Predicted) |
| Löslichkeit | Soluble in ethanol (50 mg/ml). Insoluble in water. |
| BRN | 144055 |
| InChI | InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) |
| InChIKey | DAITVOCMWPNFTL-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(C)C=C2)C=C1C(O)=O |
| CAS Datenbank | 10241-97-1(CAS DataBase Reference) |
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 7 reports by companies from 4 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) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methylindole-2-carboxylic acid is a compound used in the synthesis of Pin1 inhibitors as potential antitumor agents. reactant in preparation of Pin1 inhibitors as potential antitumor agents reactant in preparation of non-imidazole human histamine H4 receptor antagonists