5-Nitro-1H-pyrazole-3-carboxylic acid

HCID 86222684

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Grundinformationen

CAS: 198348-89-9
Standard-SMILES: O=C(O)c1cc([N+](=O)[O-])[nH]n1
InChIKey: HKYHBMLIEAMWRO-UHFFFAOYSA-N
Summenformel: C4H3N3O4
Durchschnittliche Molmasse: 157,08 g/mol
Monoisotopische Masse: 157,01235558

Namen und Bezeichner

Bevorzugter Name: 5-Nitro-1H-pyrazole-3-carboxylic acid
IUPAC: 5-nitro-1H-pyrazole-3-carboxylic acid
Englischer Name: 5-Nitro-3-pyrazolecarboxylic acid
Summenformel: C4H3N3O4
Molmasse: 157.08

Namen und Synonyme

5-Nitro-1H-pyrazole-3-carboxylic acidRefChem:537381620-883-15-Nitro-3-pyrazolecarboxylic acid198348-89-93-nitro-1H-pyrazole-5-carboxylic acid925646-13-51H-PYRAZOLE-3-CARBOXYLIC ACID, 5-NITRO-MFCD001923565-nitropyrazole-3-carboxylic acidCHEMBL20710155-Nitro-3-pyrazol carboxylic acid

Weitere Namen anzeigen

AKOS B006514TIMTEC-BB SBB0040103-Carboxy-5-nitro-1H-pyrazole5-nitro-3-pyrazolecarboxylci acid3-nitropyrazole-5-carboxylic acid5-Nitro-4-pyrazolecarboxylic acid3-nitro-1H-pyrazole-5-carboxylic ac

BBL0075715-nitro-1H-pyrazol-3-carboxylic acidAKOS000308073AKOS000321333CS-W002505Pyrazole-3-carboxylic acid, 5-nitro-SB217283-nitro-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)

Datenbank-Bezeichner

CAS: 198348-89-9
PubChem CID: 86222684
DTXSID: DTXSID60338836
ChEMBL: CHEMBL2071015
EC Number: 620-883-1
Nikkaji: J1.362.019I、J2.165.142G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 112 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-190 °C(lit.)
Siedepunkt: 509.6 · 509.6±35.0 °C(Predicted)
Dichte: 1.84 · 1.840±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 3.22 · 3.22±0.10(Predicted)
Farbe: Slightly yellow
InChI: InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKey: HKYHBMLIEAMWRO-UHFFFAOYSA-N
SMILES: N1C([N+]([O-])=O)=CC(C(O)=O)=N1
CAS Datenbank: 198348 · 198348-89-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933119000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden5-Nitro-1H-pyrazole-3-carboxylic acid was investigated for potential therapeutic properties on ocular blood flow and retinal function recovery after reperfusion injury and ischemic insult.