5-Nitroindazol

5-Nitroindazole

HCID 21501CAS 5401-94-5

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
Summenformel: C7H5N3O2
Durchschnittliche Molmasse: 163,13 g/mol
Monoisotopische Masse: 163,0381764

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-Nitroindazol5-Nitroindazoles5-Nitroindazole>1H-Indazole,5-nitro-

MFCD000056935-nitro-indazoleCHEMBL1653725-NITRO-1H-BENZOPYRAZOLE65750-01-85NICCRIS 4134NSC 5032

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 Å²
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

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)
storage temp.: Sealed in dry,Room Temperature
pka: 11.71 · 11.71±0.40(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light red to Green
BRN: 7936 · 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 · 5401-94-5(CAS DataBase Reference)
EPA chemische Informationen: 5 · 5-Nitroindazole (5401-94-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 2 Einträge

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.