HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 98285Erstellt: 26. Oktober 2026
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
CYCLOMETHYLTRYPTOPHAN · (S)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID · TCR · TNCA · H-TPI-OH · L -CarL · H-THNH(3)-OH · Lycoperodine 1
https://huagongshe.com/de/chemical/98285
Identifikatoren & physikalische Daten
| CAS No. | 42438-90-4 |
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| Summenformel | C12H12N2O2 |
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| Durchschnittliche Molmasse | 216,24 g/mol |
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| Monoisotopische Masse | 216,08987762 g/mol |
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| SMILES | O=C(O)C1Cc2c([nH]c3ccccc23)CN1 |
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| InChIKey | FSNCEEGOMTYXKY-UHFFFAOYSA-N |
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| PubChem CID | 98285 |
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| ChEMBL | CHEMBL149177 |
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| ChEBI | CHEBI:91151 |
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| EC No. | 621-804-3 |
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| DTXSID | DTXSID401032096 |
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Chemische & physikalische Eigenschaften
| XLogP | -1,2 |
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| Polarare Oberfläche (TPSA) | 65,1 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 295 |
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| Schmelzpunkt | 282 - 284 °C289 °C (dec.)(lit.) |
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| Physical Description | Solid |
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| Siedepunkt | 485.0±45.0 °C(Predicted) |
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| Dichte | 1.377±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C |
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| Löslichkeit | soluble1.5mg/mL, clear (Solvent: 0.1N HCl:DMSO (1:1)warmed) |
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| Aggregatzustand | powder |
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| pKa (Säurekonstante) | 2.28±0.20(Predicted) |
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| Farbe | white to beige |
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| InChI | 1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 |
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| InChIKey | FSNCEEGOMTYXKY-JTQLQIEISA-N |
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| SMILES | O=C(O)[C@H]1NCC2=C(C3=C(N2)C=CC=C3)C1 |
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| CAS Datenbank | 42438-90-4(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)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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| Gefahrenklasse | IRRITANT |
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| Lagerklasse | 11 - Combustible Solids |
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