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Isochinol-5-ylamin
isoquinolin-5-amine · 5-Isoquinolinamine · NSC 46880 · 5-AminoisoquinoL · Compound Fr13618 · isoquinol-5-ylamine · TIMTEC-BB SBB004127 · 5-AMINOISOQUINOLINE
Identifikatoren & physikalische Daten
| CAS No. | 1125-60-6 |
|---|---|
| Summenformel | C9H8N2 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,06874826 g/mol |
| SMILES | Nc1cccc2cnccc12 |
| InChIKey | DTVYNUOOZIKEEX-UHFFFAOYSA-N |
| PubChem CID | 70766 |
| ChEMBL | CHEMBL216973 |
| EC No. | 214-408-3 |
| DTXSID | DTXSID80150077 |
| Lokaler Name | Isochinol-5-ylamin |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| Löslichkeit | 1.4 [ug/mL] (The mean of the results at pH 7.4)Chloroform, Ethyl Acetate, Methanol |
| Schmelzpunkt | 125-128 °C (lit.) |
| Siedepunkt | 312.78°C (estimate) |
| Dichte | 1.1148 (estimate) |
| Brechungsindex | 1.7080 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 5.67±0.13(Predicted) |
| Farbe | Yellow-brown |
| BRN | 114465 |
| InChI | 1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2 |
| InChIKey | DTVYNUOOZIKEEX-UHFFFAOYSA-N |
| SMILES | Nc1cccc2cnccc12 |
| CAS Datenbank | 1125-60-6(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Isoquinolinamine(1125-60-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (12.8%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29334900 |
| R-Sätze (R) | 38-20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-37/39-36 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Aminoisoquinoline is used for synthesis of Rho kinase inhibitors.