HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methyl-1H-indol-3-carbaldehyd
2-METHYL-3-FORMYLINDOLE · 2-METHYL-1H-INDOLE-3-CARBALDEHYDE · NSC 11895 · AKOS 233-93 · AURORA KA-4266 · AKOS JY2083591 · AKOS BBS-00000868 · OTAVA-BB BB0127441736
Identifikatoren & physikalische Daten
| CAS No. | 5416-80-8 |
|---|---|
| Summenformel | C10H9NO |
| Durchschnittliche Molmasse | 159,18 g/mol |
| Monoisotopische Masse | 159,06841391 g/mol |
| SMILES | Cc1[nH]c2ccccc2c1C=O |
| InChIKey | CYZIVXOEJNAIBS-UHFFFAOYSA-N |
| PubChem CID | 73166 |
| EC No. | 226-512-6 |
| DTXSID | DTXSID1063853 |
| Lokaler Name | 2-Methyl-1H-indol-3-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 181 |
| Schmelzpunkt | 200-201 °C (lit.) |
| Siedepunkt | 344.3±22.0 °C(Predicted) |
| Dichte | 1.226±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 16.08±0.30(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Brown |
| InChI | 1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3 |
| InChIKey | CYZIVXOEJNAIBS-UHFFFAOYSA-N |
| SMILES | Cc1[nH]c2ccccc2c1C=O |
| CAS Datenbank | 5416-80-8(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Indole-3-carboxaldehyde, 2-methyl- (5416-80-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (92.9%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (92.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 37/39-26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of:• ;Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Fluorescent sensors (BODIPY)2• ;Antimicrobial agents against methicillin-resistant Staphylococcus aureus3• ;G protein-coupled receptor CRTh2 antagonists4• ;Inhibitors of PI3 kinase-α5• ;Antitubercular agents6• ;Anti-inflammatory agents7• ;Mycobacterium tuberculosis protein tyrosine phosphatase B8• ;Glucocorticoid receptor ligands9• ;Agents stimulating neurite outgrowth10