HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methylindol-2,3(1H)-dion
5-METHYLINDOLE-2,3-DIONE · NSC 9398 · AURORA 1898 · 5-METHYLISATIN · AKOS AU36-M121 · 5-methyl-isati · p-Methylisatin · AKOS BBS-00000995
Identifikatoren & physikalische Daten
| CAS No. | 608-05-9 |
|---|---|
| Summenformel | C9H7NO2 |
| Durchschnittliche Molmasse | 161,16 g/mol |
| Monoisotopische Masse | 161,04767847 g/mol |
| SMILES | Cc1ccc2c(c1)C(=O)C(=O)N2 |
| InChIKey | VAJCSPZKMVQIAP-UHFFFAOYSA-N |
| PubChem CID | 11840 |
| ChEMBL | CHEMBL118883 |
| EC No. | 210-152-1 |
| DTXSID | DTXSID00209637 |
| Lokaler Name | 5-Methylindol-2,3(1H)-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 237 |
| Schmelzpunkt | 180 °C (dec.) (lit.) |
| Dichte | 1.301±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: soluble25mg/mL, clear to slightly hazy, orange to red |
| pKa (Säurekonstante) | 10.42±0.20(Predicted) |
| Aggregatzustand | crystalline |
| Farbe | orange |
| BRN | 123738 |
| InChI | InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12) |
| InChIKey | VAJCSPZKMVQIAP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(C)C=C2)C(=O)C1=O |
| CAS Datenbank | 608-05-9(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Methyl-2,3-indolinedione(608-05-9) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29337900 |
| RTECS-Nr. | NL7939300 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of:• ;Antimycobacterial agents1• ;Promoters of central nervous system (CNS) depression in mice2• ;Inhibitors of TAK1 kinase3• ;Anti-human immunodeficiency virus (HIV) agent4• ;Potent herpes simplex virus (HSV) inhibitors5• ;Antimicrobial agents6• ;IKKβ inhibitors7• ;Potential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfection8• ;Cyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitors9• ;Antibacterial and anticancer agents