HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 595230Erstellt: 23. Oktober 2026
1H-indole-6-carboxylic acid
1H-INDOLE-6-CARBOXYLIC ACID · 6-CARBOXYINDOLE · RARECHEM AL BO 0290 · RARECHEM AL BE 1265 · TIMTEC-BB SBB000134 · 6-Carboxy-1H-indole · Indole-6-methyl acid · LABOTEST-BB LT00441293
https://huagongshe.com/de/chemical/595230
Identifikatoren & physikalische Daten
| CAS No. | 1670-82-2 |
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| Summenformel | C9H7NO2 |
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| Durchschnittliche Molmasse | 161,16 g/mol |
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| SMILES | O=C(O)c1ccc2cc[nH]c2c1 |
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| InChIKey | GHTDODSYDCPOCW-UHFFFAOYSA-N |
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| PubChem CID | 595230 |
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| ChEMBL | CHEMBL1229732 |
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| EC No. | 605-464-3 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
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| Polarare Oberfläche (TPSA) | 53,1 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 193 |
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| Schmelzpunkt | 249-253 °C(lit.) |
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| Siedepunkt | 287.44°C (rough estimate) |
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| Dichte | 1.2480 (rough estimate) |
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| Brechungsindex | 1.5050 (estimate) |
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| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
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| pKa (Säurekonstante) | 4.44±0.30(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | Yellow-beige to orange-brown |
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| BRN | 123991 |
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| InChI | InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12) |
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| InChIKey | GHTDODSYDCPOCW-UHFFFAOYSA-N |
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| SMILES | N1C2=C(C=CC(C(O)=O)=C2)C=C1 |
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| CAS Datenbank | 1670-82-2(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.WarningH302 (36.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (36.4%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339900 |
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| R-Sätze (R) | 36/37/38-21/22-20/21/22-51-36-22 |
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| Gefahrensymbole | Xn,Xi |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
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Anwendungen & Verwendung
Verwenden
• ;Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1• ;Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2• ;Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3• ;Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4• ;Reactant for preparation of pyridinyl carboxylates via esterification with chlorohyd
