1-Methyl-4-nitroimidazole

HCID 18209CAS 3034-41-1

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Grundinformationen

Standard-SMILES: Cn1cnc([N+](=O)[O-])c1
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
Summenformel: C4H5N3O2
Durchschnittliche Molmasse: 127,1 g/mol
Monoisotopische Masse: 127,0381764

Überblick

1-Methyl-4-nitroimidazole is a member of imidazoles and a C-nitro compound.

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-4-nitroimidazole
IUPAC: 1-methyl-4-nitroimidazole
Englischer Name: Imidazole, 1-methyl-4-nitro-
Summenformel: C4H5N3O2
Molmasse: 127.1

Namen und Synonyme

1-Methyl-4-nitroimidazole1-Methyl-4-nitro-1H-imidazoleImidazole, 1-methyl-4-nitro-BRN 0123533UNII-Z31100A55OAI3-51824Z31100A55OMETRONIDAZOLE IMPURITY IDTXSID501844255-23-04-00486 (Beilstein Handbook Reference)RefChem:76320DTXCID60106916

Weitere Namen anzeigen

Metronidazole EP Impurity IMetronidazole impurity A (EP)1H-IMidazole,1-Methyl-4-nitro-Metronidazole Impurity 4 (1-Methyl-4-Nitro-1H-Imidazole)

1-Methyl-4-nitro-1H-imidazole (9CI)802-213-1HSCOLDQJZRZQMV-UHFFFAOYSA-N3034-41-11H-Imidazole, 1-methyl-4-nitro-1-Methyl-4-nitro-imidazoleMFCD001596833-methyl-5-nitroimidazole

Datenbank-Bezeichner

CAS: 3034-41-1
PubChem CID: 18209
DTXSID: DTXSID50184425
ChEMBL: CHEMBL3544543
ChEBI: CHEBI:80615
UNII: Z31100A55O
EC Number: 802-213-1
Nikkaji: J2.341.584D、J86.858B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 121

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP-0.44

Physikochemische Eigenschaften

Schmelzpunkt: 133 · 133-134℃
Siedepunkt: 235.85 °C · 235.85°C (rough estimate)
Dichte: 1.44 · 1.44
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly, Heated), Methanol (Slightly)
Aggregatzustand: powder to crystal
pka: 0.32 · 0.32±0.61(Predicted)
Farbe: White to Yellow to Green
InChI: InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
SMILES: C1N(C)C=C([N+]([O-])=O)N=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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.