5-Nitroindazol
5-Nitroindazole
Grundinformationen
- CAS
5401-94-5- Standard-SMILES
O=[N+]([O-])c1ccc2[nH]ncc2c1- InChIKey
WSGURAYTCUVDQL-UHFFFAOYSA-N- Summenformel
- C7H5N3O2
- Durchschnittliche Molmasse
- 163,13 g/mol
- Monoisotopische Masse
- 163,03817641
Namen und Bezeichner
- Bevorzugter Name
- 5-Nitroindazole
- IUPAC
- 5-nitro-1H-indazole
- Lokaler Name
- 5-Nitroindazol
- Englischer Name
- 5-Nitroindazole
- Summenformel
- C7H5N3O2
- Molmasse
- 163.13
Namen und Synonyme
5-Nitroindazole5-Nitro-1H-indazole5401-94-51H-INDAZOLE, 5-NITRO-DTXSID5049316235Y7P37ZDNSC-5032DTXCID4029272RefChem:103267226-451-55-nitro-1H-indazol5-nitro-2H-indazole
Weitere Namen anzeigen
3-(METHYLAMINO)-1-PHENYLPROPAN-1-OLN-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE3-METHYLAMINO-1-PHENYLPROPANOL5-Nitroindazoles5-Nitroindazole>1H-Indazole,5-nitro-
MFCD000056935-Nitroindazol5-nitro-indazole5-nitro-IH-indazole4lm0NITROINDAZOLE, 5-INDAZOLE, 5-NITRO-CHEMBL165372
Datenbank-Bezeichner
- CAS
5401-94-5- PubChem CID
- 21501
- DTXSID
DTXSID5049316- ChEMBL
CHEMBL165372- UNII
- 235Y7P37ZD
- EC Number
- 226-451-5
- Nikkaji
- J2.232B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 74,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 192
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.68
Solubility14.2 [ug/mL] (The mean of the results at pH 7.4)
Vapor Pressure0.0000128 [mmHg]
Physical DescriptionYellow odorless powder; [Eastman Kodak MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 207 °C · 207 °C
- Siedepunkt
- 383.3 · 383.3±15.0 °C(Predicted)
- Dichte
- 1.525 · 1.525±0.06 g/cm3(Predicted)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.
Warning
H302 (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.
Gefahrenhinweise
Regulatory Information
Chemical: 1H-Indazole, 5-nitro-
1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause transient irritation; NOAEL for 12-day oral study of rats = 81 mg/kg/day; [Eastman Kodak MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29339990
- RTECS-Nr.
- NK7962000
- risk_code
- 22-36/37/38-68-36-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
Chemie und Industrie
Verwendung und Herstellung
UsesPossesses antifungal activity; [REPROTOX]
General Manufacturing Information1H-Indazole, 5-nitro-: ACTIVE
Anwendungen
Verwenden5-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.
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Nachgelagerte Produkte
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