1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid

HCID 2743794CAS 50920-65-5

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Grundinformationen

Standard-SMILES: CCn1nc(C)cc1C(=O)O
InChIKey: VFMGOJUUTAPPDA-UHFFFAOYSA-N
Summenformel: C7H10N2O2
Durchschnittliche Molmasse: 154,17 g/mol
Monoisotopische Masse: 154,07422756

Namen und Bezeichner

Bevorzugter Name: 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 2-ethyl-5-methylpyrazole-3-carboxylic acid
Englischer Name: 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
Summenformel: C7H10N2O2
Molmasse: 154.17

Namen und Synonyme

1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid50920-65-5DTXSID90372501RefChem:230299DTXCID90323533624-744-62-ethyl-5-methylpyrazole-3-carboxylic acid1-Ethyl-3-methylpyrazole-5-carboxylic acidMFCD001561471H-Pyrazole-5-carboxylic acid, 1-ethyl-3-methyl-2-ethyl-5-methyl-2h-pyrazole-3-carboxylic acid2-Ethyl-5-methyl-pyrazole-3-carboxylic acid

Weitere Namen anzeigen

AKOS PAO-0004BUTTPARK 37\06-99TIMTEC-BB SBB0054364,4''-dimethyl-2,2''-dipyridyl4,4''-dimethyl-2,2''-dipyridylEthylmethylpyrazolecarboxylicacid1-Ethyl-3-methylpyrazole-5-carboxylic2-ethyl-5-methyl-3-pyrazolecarboxylate2-ethyl-5-methylpyrazole-3-carboxylicaci

SPB 01840STK346771FS-1496CS-0040900E12281-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid, 97%Maybridge1_008579AMY12288

Datenbank-Bezeichner

CAS: 50920-65-5
PubChem CID: 2743794
DTXSID: DTXSID90372501
EC Number: 624-744-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 130 °C · 130 °C
Siedepunkt: 308.5 · 308.5±22.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.27 · 3.27±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C7H10N2O2/c1-3-9-6(7(10)11)4-5(2)8-9/h4H,3H2,1-2H3,(H,10,11)
InChIKey: VFMGOJUUTAPPDA-UHFFFAOYSA-N
SMILES: N1(CC)C(C(O)=O)=CC(C)=N1
CAS Datenbank: 50920 · 50920-65-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)

Sicherheitsdaten

wgk: 3
hs_code: 2933199090
RTECS-Nr.: UQ6407500
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic Acid is a reagent used in the synthesis of new class of 2-phenylhydrazinylidene derivatives as antivirulence agents that inhibits staphylococcus aureus biofilm formation.