1-Methyl-4-nitroimidazole - CAS 3034-41-1

Catalog:	BB020559
Product Name:	1-Methyl-4-nitroimidazole
CAS:	3034-41-1
Synonyms:	1-methyl-4-nitroimidazole; 1-methyl-4-nitroimidazole

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Computed Properties

IUPAC Name:	1-methyl-4-nitroimidazole
Description:	1-Methyl-4-nitroimidazole (CAS# 3034-41-1) is a moiety of Azathioprine (A803350) and is predicted to have mutagenic potential.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	CN1C=C(N=C1)[N+](=O)[O-]
InChI:	InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChI Key:	HSCOLDQJZRZQMV-UHFFFAOYSA-N
Boiling Point:	328.9 °C at 760 mmHg
Density:	1.44 g/cm³
LogP:	0.85150

Publication Number	Title	Priority Date
WO-2021090748-A1	Nitrile-group-containing copolymer rubber	20191105
RO-133946-A0	Processes for preparing and using novel crystalline forms of 6-(3-methyl-5-nitroimidazol-4-yl) sulphanyl-9h-purine	20190828
JP-2020143251-A	Nitrile rubber composition and crosslinked rubber	20190308
WO-2020004284-A1	Crosslinkable nitrile rubber composition and crosslinked rubber material	20180627
CN-112313274-A	Crosslinkable nitrile rubber composition and crosslinked rubber	20180627

PMID	Publication Date	Title	Journal
18618489	20080801	Synthesis and in-vitro antibacterial activity of 5-substituted 1-methyl-4-nitro-1H-imidazoles	Archiv der Pharmazie
12043457	20020301	Synthesis and antihypertensive activities of new 1,4-dihydropyridine containing nitroimidazolyl substituent with a nitrooxy group at the 3-ester position	Archiv der Pharmazie
12189777	20020101	Synthesis and calcium channel antagonist activity of 1,4-dihydropyridine derivatives containing 4-nitroimidazolyl substituents	Arzneimittel-Forschung

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, 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:	-0.4