HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
methyl 1H-indazole-3-carboxylate
METHYL 1H-INDAZOLE-3-CARBOXYLATE · TIMTEC-BB SBB009999 · Lonidamine Impurity 1 · Methyl 1H-indazole-3-carb... · Methyl 3-indole-3-carboxylate · methyl indazole-3-carboxylate · METHYL INDAZOLYL-3-CARBOXYLATE · 1h-indazole-3-methyl carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 43120-28-1 |
|---|---|
| Summenformel | C9H8N2O2 |
| Durchschnittliche Molmasse | 176,17 g/mol |
| Monoisotopische Masse | 176,0585775 g/mol |
| SMILES | COC(=O)c1n[nH]c2ccccc12 |
| InChIKey | KWTCVAHCQGKXAZ-UHFFFAOYSA-N |
| PubChem CID | 657476 |
| ChEMBL | CHEMBL1558246 |
| ChEBI | CHEBI:119835 |
| EC No. | 694-545-7 |
| DTXSID | DTXSID20349685 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 55 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 208 |
| Schmelzpunkt | 162-163℃ |
| Siedepunkt | 345.2±15.0 °C(Predicted) |
| Dichte | 1.324 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 11.93±0.40(Predicted) |
| Farbe | White to Off-White |
| InChI | 1S/C9H8N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11) |
| InChIKey | KWTCVAHCQGKXAZ-UHFFFAOYSA-N |
| SMILES | COC(=O)c1n[nH]c2ccccc12 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): 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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Indazole-3-carboxylic Acid Methyl Ester has potential as application of N-benzoylindazole derivatives and analogues as inhibitors of human neutrophil elastase. Also used in the preparation of indazole-pyridine based protain kinase/Akt inhibitors.