1-Methyl-4-nitroimidazole

1-Methyl-4-nitro-1H-imidazole · Metronidazole Impurity I · Metronidazole EP Impurity I · Imidazole, 1-methyl-4-nitro- · Metronidazole impurity A (EP) · 1H-IMidazole,1-Methyl-4-nitro- · Metronidazole Impurity 4 (1-Methyl-4-Nitro-1H-Imidazole)

https://huagongshe.com/de/chemical/18209

Molekülstruktur von 1-Methyl-4-nitroimidazole

Identifikatoren & physikalische Daten

CAS No.	3034-41-1
Summenformel	C4H5N3O2
Durchschnittliche Molmasse	127,1 g/mol
Monoisotopische Masse	127,0381764 g/mol
SMILES	Cn1cnc([N+](=O)[O-])c1
InChIKey	HSCOLDQJZRZQMV-UHFFFAOYSA-N
PubChem CID	18209
ChEMBL	CHEMBL3544543
ChEBI	CHEBI:80615
EC No.	802-213-1
DTXSID	DTXSID50184425

Chemische & physikalische Eigenschaften

XLogP	-0,4
Polarare Oberfläche (TPSA)	63,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	121
SpringerMaterials Properties	15N nuclear magnetic resonance spectrum
LogP (Verteilungskoeffizient)	-0.44
Schmelzpunkt	133-134℃
Siedepunkt	235.85°C (rough estimate)
Dichte	1.44
Brechungsindex	1.5000 (estimate)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Chloroform (Slightly, Heated), Methanol (Slightly)
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	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 & Vorschriften

GHS-Einstufung	WarningH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (50%)
Zollcode	2933299090

Anwendungen & Verwendung

Verwenden

1-Methyl-4-nitroimidazole is a moiety of Azathioprine (A803350) and is predicted to have mutagenic potential.