HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 33671Erstellt: 26. Oktober 2026
1-benzyl-1H-indole-3-carboxylic acid
RARECHEM AL BE 0270 · 1-benzyl-indole-3-carboxylicaci · 1-BENZYLINDOLE-3-CARBOXYLIC ACID · INDOLE-3-CARBOXYLIC ACID, 1-BENZYL- · 1-Benzylindole-3-carboxylicacid,95% · 1-BENZYL-1H-INDOLE-3-CARBOXYLIC ACID · 1-(phenylmethyl)indole-3-carboxylic acid · 1-(phenylmethyl)-3-indolecarboxylic acid
https://huagongshe.com/de/chemical/33671
Identifikatoren & physikalische Daten
| CAS No. | 27018-76-4 |
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| Summenformel | C16H13NO2 |
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| Durchschnittliche Molmasse | 251,28 g/mol |
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| Monoisotopische Masse | 251,09462866 g/mol |
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| SMILES | O=C(O)c1cn(Cc2ccccc2)c2ccccc12 |
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| InChIKey | LVYDDRHDOKXFMW-UHFFFAOYSA-N |
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| PubChem CID | 33671 |
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| ChEMBL | CHEMBL1775161 |
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| EC No. | 830-504-3 |
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| DTXSID | DTXSID60181506 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
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| Polarare Oberfläche (TPSA) | 42,2 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 19 |
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| Formalladung | 0 |
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| Komplexität | 325 |
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| Schmelzpunkt | 195-196 °C(Solv: ethanol (64-17-5)) |
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| Siedepunkt | 496.3±28.0 °C(Predicted) |
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| Dichte | 1.19±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 3.98±0.10(Predicted) |
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| InChI | 1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19) |
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| InChIKey | LVYDDRHDOKXFMW-UHFFFAOYSA-N |
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| SMILES | OC(=O)c1cn(Cc2ccccc2)c3ccccc13 |
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| CAS Datenbank | 27018-76-4(CAS DataBase Reference) |
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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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339980 |
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| RTECS-Nr. | NL5995800 |
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| Toxizität | mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03773, |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
Reactant for preparation of:• ;Indoleacetic acid analogs as differentiation-inducing and antiproliferative agents for human myeloblastoma cells1• ;Indole-carboxamide derivatives as inhibitors of lipid peroxidation and superoxide anion formation2• ;Indole carboxamides as hyaluronidase inhibitors3• ;Fuconojirimycin derivatives as inhibitors of α-fucosidases4• ;Indole-2 and 3-carboxamides as selective cyclooxygenase-2 inhibitors5• ;Indole amides as antihistaminic agents6
