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

HCID 643158CAS 16034-46-1

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Grundinformationen

Standard-SMILES: Cn1nccc1C(=O)O
InChIKey: JREJQAWGQCMSIY-UHFFFAOYSA-N
Summenformel: C5H6N2O2
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,04292743

Überblick

1-methyl-pyrazole-5-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. 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-5-carboxylic acid
IUPAC: 2-methylpyrazole-3-carboxylic acid
Englischer Name: 1-Methyl-1H-pyrazole-5-carboxylic acid
Summenformel: C5H6N2O2
Molmasse: 126.11

Namen und Synonyme

1-methyl-1H-pyrazole-5-carboxylic acid16034-46-12-methylpyrazole-3-carboxylic acid1H-pyrazole-5-carboxylic acid, 1-methyl-DTXSID50349118RefChem:433902DTXCID20300190673-167-6InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,91-methylpyrazole-5-carboxylic acid2-Methyl-2H-pyrazole-3-carboxylic acidMFCD00464253

Weitere Namen anzeigen

SKL263AKOS B000141AKOS PAO-0505CHEMBRDG-BB 4401287ART-CHEM-BB B000141TIMTEC-BB SBB0000071-Methyl-1H-pyrazole-5-ca...1-Methyl-pyrazole-5-carboxylicacid

1-METHYL-5-PYRAZOLECARBOXYLIC ACID1-Methyl-1H-pyrazole-5-carboxylicacidSCHEMBL262323CS-D17131-methyl-pyrazole-5-carboxylic acidSTK301313AKOS0003012002H-Pyrazole-3-carboxylic acid, 2-methyl-

Datenbank-Bezeichner

CAS: 16034-46-1
PubChem CID: 643158
DTXSID: DTXSID50349118
ChEMBL: CHEMBL2287221
ChEBI: CHEBI:74737
EC Number: 673-167-6
Nikkaji: J1.982.776C

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: 220 · 220-225 °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
Aggregatzustand: powder to crystal
pka: 3.03 · 3.03±0.25(Predicted)
Farbe: White to Almost white
InChI: 1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)
InChIKey: JREJQAWGQCMSIY-UHFFFAOYSA-N
SMILES: Cn1nccc1C(O)=O
CAS Datenbank: 16034 · 16034-46-1(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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.