HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1H-Indazole-3-carboxylic acid, 1-methyl-
1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID · Granisetron Related CoMpound D · Granisetron EP impurity D · AKOS BB-9979 · 3-Dicyclohexylurea · TIMTEC-BB SBB000193 · N'-Dicyclohexylurea · N-methylindazolic acid
Identifikatoren & physikalische Daten
| CAS No. | 50890-83-0 |
|---|---|
| Summenformel | C9H8N2O2 |
| Durchschnittliche Molmasse | 176,17 g/mol |
| Monoisotopische Masse | 176,0585775 g/mol |
| SMILES | Cn1nc(C(=O)O)c2ccccc21 |
| InChIKey | OVVDFORZEGKEJM-UHFFFAOYSA-N |
| PubChem CID | 689105 |
| EC No. | 626-233-3 |
| DTXSID | DTXSID10351050 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 220 |
| Schmelzpunkt | 213 °C |
| Siedepunkt | 383.7±15.0 °C(Predicted) |
| Dichte | 1.35±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Insoluble in water. Soluble in DMSO and Methanol. |
| pKa (Säurekonstante) | 3.14±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13) |
| InChIKey | OVVDFORZEGKEJM-UHFFFAOYSA-N |
| SMILES | N1(C)C2=C(C=CC=C2)C(C(O)=O)=N1 |
| CAS Datenbank | 50890-83-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (87%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 22-36-36/37/38 |
| Gefahrensymbole | Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-22 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.