HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
1-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACID · Tetrahydroharman-3-carboxylic acid · MTCA · NSC 26225 · AURORA 764 · AKOS BC-2998 · AKOS BBS-00007526 · IFLAB-BB F1918-0045
Identifikatoren & physikalische Daten
| CAS No. | 5470-37-1 |
|---|---|
| Summenformel | C13H14N2O2 |
| Durchschnittliche Molmasse | 230,26 g/mol |
| Monoisotopische Masse | 230,10552769 g/mol |
| SMILES | CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 |
| InChIKey | ZUPHXNBLQCSEIA-UHFFFAOYSA-N |
| PubChem CID | 73530 |
| ChEMBL | CHEMBL491388 |
| ChEBI | CHEBI:172470 |
| DTXSID | DTXSID401023900 |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,1 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 321 |
| Schmelzpunkt | 290 °C242-243 °C (decomp) |
| Physical Description | Solid |
| Siedepunkt | 488.0±45.0 °C(Predicted) |
| Dichte | 1.301±0.06 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Löslichkeit | Methanol (Slightly, Heated) |
| pKa (Säurekonstante) | 2.29±0.40(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Hauptanwendungen | food and beveragespharmaceutical |
| InChI | 1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) |
| InChIKey | ZUPHXNBLQCSEIA-UHFFFAOYSA-N |
| SMILES | CC1NC(Cc2c1[nH]c3ccccc23)C(O)=O |
| CAS Datenbank | 5470-37-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | 1544 |
| Gefahrensymbole | Xi |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Reactant involved in synthesis of molecules for biological studies including:• ;Cytotoxicity and insecticidal activities of harmine derivatives1• ;Isoquinolines, β-carbolines, and 3-deazapurines via oxidative decarboxylation2• ;Cytotoxic evaluation of 1,3-di- and 1,3,9-trisubstituted β-carbolines3