HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isoquinoline-3-carboxylic acid
NSC 53385 · AKOS BB-8838 · 3-ISOQUINALDIC ACID · RARECHEM AL BO 1320 · 3-Carboxyisoquinoline · Isoquinoline-3-carboxylicaci · ISOQUINOLINE-3-CARBOXYLIC ACID · 3-ISOQUINOLINECARBOXYLIC ACID 98%
Identifikatoren & physikalische Daten
| CAS No. | 6624-49-3 |
|---|---|
| Summenformel | C10H7NO2 |
| Durchschnittliche Molmasse | 173,17 g/mol |
| Monoisotopische Masse | 173,04767846 g/mol |
| SMILES | O=C(O)c1cc2ccccc2cn1 |
| InChIKey | KVMMIDQDXZOPAB-UHFFFAOYSA-N |
| PubChem CID | 124656 |
| ChEMBL | CHEMBL1728638 |
| EC No. | 689-097-4 |
| DTXSID | DTXSID80919666 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 166-167°C |
| Siedepunkt | 366.4±17.0 °C(Predicted) |
| Dichte | 1.339±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMF: 20 mg/mlDMF:PBS(pH 7.2)(1:1): 0.5 mg/mlDMSO: 20 mg/mlEthanol: 5 mg/ml |
| Aggregatzustand | A crystalline solid |
| pKa (Säurekonstante) | 1.20±0.30(Predicted) |
| Farbe | Off-white to light yellow |
| InChI | InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13) |
| InChIKey | KVMMIDQDXZOPAB-UHFFFAOYSA-N |
| SMILES | C1C2=C(C=CC=C2)C=C(C(O)=O)N=1 |
| CAS Datenbank | 6624-49-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Zollcode | 2933499090 |
| R-Sätze (R) | 36/37/38-36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
Anwendungen & Verwendung
Verwenden
Isoquinoline-3-carboxylic Acid is a reagent used in the synthesis of an anti-Trypanosoma agent, which acts as a minor groove binder affecting the biological activity.