1-Methyl-5-nitro-1H-imidazol-2-methanol

2-Hydroxymethyl-1-methyl-5-nitroimidazole

HCID 557356CAS 936-05-0

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Grundinformationen

Standard-SMILES: Cn1c([N+](=O)[O-])cnc1CO
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
Summenformel: C5H7N3O3
Durchschnittliche Molmasse: 157,13 g/mol
Monoisotopische Masse: 157,04874108

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxymethyl-1-methyl-5-nitroimidazole
IUPAC: (1-methyl-5-nitroimidazol-2-yl)methanol
Lokaler Name: 1-Methyl-5-nitro-1H-imidazol-2-methanol
Englischer Name: 1-Methyl-5-nitro-1H-imidazole-2-methanol
Summenformel: C5H7N3O3
Molmasse: 157.13

Namen und Synonyme

936-05-0HMMNI2-Hydroxymethyl-1-methyl-5-nitroimidazole(1-methyl-5-nitroimidazol-2-yl)methanol1-Methyl-2-hydroxymethyl-5-nitroimidazoleImidazole-2-methanol, 1-methyl-5-nitro-HydroxydimetridrazoleD4DG80JB2E1-Methyl-5-nitro-2-imidazolemethanolDTXSID30878799RefChem:434472DTXCID301016831

Weitere Namen anzeigen

HMMNI Solution, 100ppmMetronidazole Impurity 33Dimetridazole-2-hydroxy D3HMMNI(Dimetridazole-2-hydroxy)Hydroxydimetridazole in methanolHMMNI (nitroimidazole metabolite)Dimetridazole Metabolite A Standard(1-Methyl-5-nitroimidazol-2-yl)meth

213-312-9(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol1-Methyl-5-nitro-1H-imidazole-2-methanolHydroxy Dimetridazoledimetridazole-2-hydroxy(1-Methyl-5-nitro-1H-imidazol-2-yl)-methanolMFCD00159675Hydroxydimetridazole

Datenbank-Bezeichner

CAS: 936-05-0
PubChem CID: 557356
DTXSID: DTXSID30878799
ChEMBL: CHEMBL289777
UNII: D4DG80JB2E
EC Number: 213-312-9
Nikkaji: J62.581G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 83,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

LogP-0.03

Collision Cross Section · 2 Einträge

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]

127.78 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-112°C
Siedepunkt: 281.76 °C · 281.76°C (rough estimate)
Dichte: 1.489 · 1.4890 (rough estimate)
Brechungsindex: 1.619 · 1.6190 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 3 mg/ml; PBS (pH 7.2): 1 mg/ml
pka: 13.31 · 13.31±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Light yellow to Yellow to Orange
Major Application: forensics and toxicologypharmaceutical (small molecule)
InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
SMILES: C1(CO)N(C)C([N+]([O-])=O)=CN=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Sicherheitsdaten

wgk: 3
hs_code: 29332900
RTECS-Nr.: NI6801000
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Carc. 2Muta. 2

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungDimetridazole is a nitroimidazole-based compound with antibacterial and anticoccidial activity. It was once widely used in the treatment of parasitic infections in poultry, cattle, swine and farmed fish until suspected to be carcinogenic and mutagenic to humans. Hydroxy dimetridazole is a metabolite of dimetridazole that may be useful for identifying this nitroimidazole in various agricultural samples through liquid chromatography–tandem mass spectrometry and other methods.

VerwendenA metabolite of Dimetridazole (D479660).