1-Methyl-5-nitro-1H-imidazol

1-Methyl-5-nitroimidazole · Metronidazole Impurity 4 · 1-methyl-5-nitro-imidazol · Imidazole, 1-methyl-5-nitro- · 1H-Imidazole, 1-methyl-5-nitro- · 1-Methyl-5-nitroimidazole >97.0% (HPLC)

https://huagongshe.com/de/chemical/18210

Molekülstruktur von 1-Methyl-5-nitro-1H-imidazol

Identifikatoren & physikalische Daten

CAS No.	3034-42-2
Summenformel	C4H5N3O2
Durchschnittliche Molmasse	127,1 g/mol
Monoisotopische Masse	127,0381764 g/mol
SMILES	Cn1cncc1[N+](=O)[O-]
InChIKey	JLZXSFPSJJMRIX-UHFFFAOYSA-N
PubChem CID	18210
ChEMBL	CHEMBL454026
EC No.	221-225-2
DTXSID	DTXSID10184426
Lokaler Name	1-Methyl-5-nitro-1H-imidazol

Chemische & physikalische Eigenschaften

XLogP	0,2
Polarare Oberfläche (TPSA)	63,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	121
LogP (Verteilungskoeffizient)	0.13
Schmelzpunkt	54-57 °C
Siedepunkt	328.9±15.0 °C(Predicted)
Dichte	1.44±0.1 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	2.13±0.10(Predicted)
Farbe	Pale Yellow
BRN	123550
InChI	1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3
InChIKey	JLZXSFPSJJMRIX-UHFFFAOYSA-N
SMILES	Cn1cncc1[N+]([O-])=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	NI7530000
R-Sätze (R)	22
Gefahrensymbole	Xn
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral

Anwendungen & Verwendung

Verwenden

1-Methyl-5-nitroimidazole is used in the synthesis of new 5-nitroimidazoles as potential antibacterial drugs via VNS procedure.