1-Methyl-1H-pyrazole-4-carboxylic acid

HCID 643160CAS 5952-92-1

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Grundinformationen

Standard-SMILES: Cn1cc(C(=O)O)cn1
InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N
Summenformel: C5H6N2O2
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,04292743

Überblick

1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It is functionally related to a N-methylpyrazole.

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-methylpyrazole-4-carboxylic acid
Englischer Name: 1-Methyl-1H-pyrazole-4-carboxylic acid
Summenformel: C5H6N2O2
Molmasse: 126.11

Namen und Synonyme

1-methyl-1H-pyrazole-4-carboxylic acid5952-92-11H-pyrazole-4-carboxylic acid, 1-methyl-DTXSID10349119RefChem:433895DTXCID80300191639-427-8InChI=1/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,91-methylpyrazole-4-carboxylic acid1-Methyl-4-pyrazolecarboxylic acidMFCD001596411-methyl-pyrazole-4-carboxylic acid

Weitere Namen anzeigen

AKOS B000227AKOS PAO-0317TIMTEC-BB SBB000052IFLAB-BB F2124-0619ART-CHEM-BB B000227ASINEX-REAG BAS 101456694-Carboxy-1-methyl-1H-pyrazole1-Bethylpyrazole-4-carboxylic acid

CHEMBL393429SCHEMBL248730SCHEMBL3417751SCHEMBL8024303CHEBI:747411-methylpyrazol-4-carboxylic acidALBB-000147BDBM50216522

Datenbank-Bezeichner

CAS: 5952-92-1
PubChem CID: 643160
DTXSID: DTXSID10349119
ChEMBL: CHEMBL393429
ChEBI: CHEBI:74741
EC Number: 639-427-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Schmelzpunkt: 203 · 203-208°C
Siedepunkt: 306.9 · 306.9±15.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.88 · 3.88±0.10(Predicted)
Aggregatzustand: Powder or Crystalline Powder
Farbe: White to pale yellow
InChI: InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C=N1
CAS Datenbank: 5952 · 5952-92-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H315 (83.3%): 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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.