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

HCID 573176CAS 25016-20-0

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Grundinformationen

Standard-SMILES: Cn1ccc(C(=O)O)n1
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
Summenformel: C5H6N2O2
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,04292743

Überblick

1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. 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-3-carboxylic acid
IUPAC: 1-methylpyrazole-3-carboxylic acid
Englischer Name: 1-Methyl-1H-pyrazole-3-carboxylic acid
Summenformel: C5H6N2O2
Molmasse: 126.11

Namen und Synonyme

1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0DTXSID10341451RefChem:433885DTXCID30292532640-133-71-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 1-methyl-MFCD00464254CHEBI:74738CS-D17281-methyl-pyrazole-3-carboxylic acid

Weitere Namen anzeigen

SKL262AKOS B000139AKOS PAO-0549TIMTEC-BB SBB000008ART-CHEM-BB B0001393-Carboxy-1-methyl-1H-pyrazole1-Methyl-1H-pyrazol-3-carboxylic acid1-Methylpyrazole-3-carboxylic Acid >

AKOS000304127Pyrazole-3-carboxylic acid, 1-methyl-AC-262681-Methyl-1H-pyrazole-3-carboxylic acid #M2642Q27144866Z2751702941-methyl pyrazole-3-carboxylic acid

Datenbank-Bezeichner

CAS: 25016-20-0
PubChem CID: 573176
DTXSID: DTXSID10341451
ChEBI: CHEBI:74738
UNII: 4ERN3JB4ZW
EC Number: 640-133-7
Nikkaji: J498.159F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
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: 150 · 150-152 ºC
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
Aggregatzustand: powder to crystal
pka: 4.05 · 4.05±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
SMILES: N1(C)C=CC(C(O)=O)=N1
CAS Datenbank: 25016 · 25016-20-0(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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.