1-methyl-1H-imidazole-4-carboxylic acid

HCID 541509CAS 41716-18-1

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Grundinformationen

Standard-SMILES: Cn1cnc(C(=O)O)c1
InChIKey: WZTRQGJMMHMFGH-UHFFFAOYSA-N
Summenformel: C5H6N2O2
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,04292744

Namen und Bezeichner

Bevorzugter Name: 1-methyl-1H-imidazole-4-carboxylic acid
IUPAC: 1-methylimidazole-4-carboxylic acid
Englischer Name: 1-Methyl-1H-imidazole-4-carboxylic acid
Summenformel: C5H6N2O2
Molmasse: 126.11

Namen und Synonyme

1-Methyl-1H-imidazole-4-carboxylic acid41716-18-1DTXSID00337287RefChem:231485DTXCID90288375636-992-21-methylimidazole-4-carboxylic acid1-methyl-imidazole-4-carboxylic acidMFCD021795601-Methyl-4-imidazolecarboxylic AcidCS-W002912methyl-1H-imidazole-4-carboxylic acid

Weitere Namen anzeigen

-1H-imidazoLBUTTPARK 90\06-311-Methyl-1H-4carboxylicacid1-Methyl-1H-imidazole-4-carboxy1-Methylimidazole-4-carboxylicAci1-Methyl-4-imidazolecarboxylicAcid>1-methyl-1H-imidzole-4-carboxylic acid1-Methyl-1H-imidazol-4-carboxylic acid

1-Methylimidazole-4-carboxylic acid, 97%M2272AB01326372-021-methyl-4-imidazole-carboxylic acidFT-06504151-methyl-4-imidazolic acidSCHEMBL170374SCHEMBL3434374

Datenbank-Bezeichner

CAS: 41716-18-1
PubChem CID: 541509
DTXSID: DTXSID00337287
ChEBI: CHEBI:74746
EC Number: 636-992-2
Nikkaji: J3.616.980J

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: 245 °C · 245 °C
Siedepunkt: 399.1 · 399.1±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
Löslichkeit: DMSO, Methanol
pka: 1.61 · 1.61±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White to Light Brown
InChI: InChI=1S/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)
InChIKey: WZTRQGJMMHMFGH-UHFFFAOYSA-N
SMILES: C1N(C)C=C(C(O)=O)N=1
CAS Datenbank: 41716 · 41716-18-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.