1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

HCID 14424857

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Grundinformationen

CAS: 19950-97-1
Standard-SMILES: Cn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIKey: NXLLJAFDWSUDJZ-UHFFFAOYSA-N
Summenformel: C9H8N2O3
Durchschnittliche Molmasse: 192,17 g/mol
Monoisotopische Masse: 192,05349212

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC: 1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid
Englischer Name: 1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI)
Summenformel: C9H8N2O3
Molmasse: 192.17

Namen und Synonyme

1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acidRefChem:434052852-024-319950-97-11-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acidMFCD111316321H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acidCS-01511461H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI)EN300-550341-Methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

Weitere Namen anzeigen

2-hydroxy-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid2,3-Dihydro-1-methyl-2-oxo-1H-benzimidazole-5-carboxylic acid

1-Methyl-2-oxo-2,3-SCHEMBL1144927SCHEMBL1759317SCHEMBL29670373DTXSID10560140NXLLJAFDWSUDJZ-UHFFFAOYSA-NUAA95097AKOS000210918

Datenbank-Bezeichner

CAS: 19950-97-1
PubChem CID: 14424857
DTXSID: DTXSID10560140
EC Number: 852-024-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 279

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · 300 °C
Dichte: 1.427 · 1.427±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.57 · 4.57±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.