HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitroindazol
5-NITRO-1H-INDAZOLE · 3-(METHYLAMINO)-1-PHENYLPROPAN-1-OL · N-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE · 3-METHYLAMINO-1-PHENYLPROPANOL · 5-Nitroindazol · 5-NITROINDAZOLE · 5-Nitroindazoles · 5-nitro-1h-indazol
Identifikatoren & physikalische Daten
| CAS No. | 5401-94-5 |
|---|---|
| Summenformel | C7H5N3O2 |
| Durchschnittliche Molmasse | 163,13 g/mol |
| Monoisotopische Masse | 163,0381764 g/mol |
| SMILES | O=[N+]([O-])c1ccc2[nH]ncc2c1 |
| InChIKey | WSGURAYTCUVDQL-UHFFFAOYSA-N |
| PubChem CID | 21501 |
| ChEMBL | CHEMBL165372 |
| EC No. | 226-451-5 |
| DTXSID | DTXSID5049316 |
| Lokaler Name | 5-Nitroindazol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Stoffklassen | Nitrogen Compounds -> Other Nitrogen Rings |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Löslichkeit | 14.2 [ug/mL] (The mean of the results at pH 7.4) |
| Dampfdruck | 0.0000128 [mmHg] |
| Physical Description | Yellow odorless powder[Eastman Kodak MSDS] |
| Schmelzpunkt | 207 °C |
| Siedepunkt | 383.3±15.0 °C(Predicted) |
| Dichte | 1.525±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 11.71±0.40(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light red to Green |
| BRN | 7936 |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9) |
| InChIKey | WSGURAYTCUVDQL-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C([N+]([O-])=O)C=C2)C=N1 |
| CAS Datenbank | 5401-94-5(CAS DataBase Reference) |
| EPA chemische Informationen | 5-Nitroindazole (5401-94-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.WarningH302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Indazole, 5-nitro-1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause transient irritationNOAEL for 12-day oral study of rats = 81 mg/kg/day[Eastman Kodak MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (88%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339990 |
| RTECS-Nr. | NK7962000 |
| R-Sätze (R) | 22-36/37/38-68-36-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Verwenden
5-Nitroindazole inhibits citrulline formation by Ca2+-calmodulin (CaM)-dependent nitric oxide synthase from bovine brain. Nitration of 5-nitroindazole with nitric acid and acetic anhydride yields 3,5-dintroindazole and 2,5-dinitroindazole.