1-Methyl-5-nitroimidazole - CAS 3034-42-2

Catalog:	BB020560
Product Name:	1-Methyl-5-nitroimidazole
CAS:	3034-42-2
Synonyms:	1-methyl-5-nitroimidazole; 1-methyl-5-nitroimidazole

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1-methyl-5-nitroimidazole
Description:	Used in the synthesis of new 5-nitroimidazoles as potential antibacterial drugs via VNS procedure.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	CN1C=NC=C1[N+](=O)[O-]
InChI:	InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3
InChI Key:	JLZXSFPSJJMRIX-UHFFFAOYSA-N
Boiling Point:	328.9 °C at 760 mmHg
Density:	1.44 g/cm³
MDL:	MFCD00126968
LogP:	0.85150

Publication Number	Title	Priority Date
CN-110078669-A	A kind of green synthesis method of loxidazole and its deuterated derivative	20190530
CN-110078669-B	Green synthesis method of metronidazole and deuterated derivatives thereof	20190530
CN-108586434-A	A kind of purposes of indole-2-ketone compound in antibiosis	20180504
CA-3047138-A1	Novel phenyl derivatives	20170106
CN-110167918-A	Novel phenyl derivatives	20170106

PMID	Publication Date	Title	Journal
22998258	20120921	Experimental and theoretical studies of the decomposition of new imidazole based energetic materials: model systems	The Journal of chemical physics
22220080	20111101	1-Methyl-5-nitro-1H-imidazole	Acta crystallographica. Section E, Structure reports online
18262652	20080401	Synthetic routes to mixed-ligand cobalt(III) dithiocarbamato complexes containing imidazole, amine and pyridine donors and the X-ray crystal structure of a cobalt(III) bis(dithiocarbamato) histamine complex	Journal of inorganic biochemistry
16603367	20060715	Synthesis, study of 3D structures, and pharmacological activities of lipophilic nitroimidazolyl-1,4-dihydropyridines as calcium channel antagonist	Bioorganic & medicinal chemistry
14528490	20030901	Synthesis and evaluation of pharmacological activities of 3, 5-dialkyl 1, 4-dihydro-2,6-dimethyl-4-nitroimidazole-3, 5-pyridine dicarboxylates	Archiv der Pharmazie

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Related Functional Groups

Imidazoles

[152536-39-5]
1,4,5-Trimethyl-2-phenyl-1H-imidazole
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[74840-99-6]
ethyl 4,5-dibromo-1H-imidazole-2-carboxylate
[74478-96-9]
Ethyl 2,4-dibromo-1H-imidazole-5-carboxylate
[177760-04-2]
Ethyl 2-Amino-1-methyl-1H-imidazole-5-carboxylate
[76182-29-1]
ethyl 5-chloro-1H-imidazole-4-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.038176411
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	0
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2