4-Nitroimidazole - CAS 3034-38-6

Catalog:	BB020558
Product Name:	4-Nitroimidazole
CAS:	3034-38-6
Synonyms:	5-nitro-1H-imidazole; 5-nitro-1H-imidazole

Technical Data

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Computed Properties

IUPAC Name:	5-nitro-1H-imidazole
Description:	An impurity of Metronidazole. Metronidazole is an antibacterial in the treatment of rosacea. Antiprotozoal (trichomonas). A potential human carcinogen.
Molecular Weight:	113.07
Molecular Formula:	C3H3N3O2
Canonical SMILES:	C1=C(NC=N1)[N+](=O)[O-]
InChI:	InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
InChI Key:	VYDWQPKRHOGLPA-UHFFFAOYSA-N
Boiling Point:	404.8 °C at 760 mmHg
Melting Point:	>270 °C (dec.)
Purity:	> 95 %
Density:	1.552 g/cm³
Appearance:	Off-white solid
MDL:	MFCD00005196
LogP:	0.84110

Publication Number	Title	Priority Date
US-2015017856-A1	Article including intumescent coating, process for forming and use of same	20140806
WO-2015189636-A1	Methods and compositions for preparing sequencing libraries	20140613
WO-2015171641-A1	Coordinate control of pathogenic signaling by the mir-130/301 family in pulmonary hypertension and fibroproliferative diseases	20140505
US-2015328292-A1	Caspase polypeptides having modified activity and uses thereof	20140307
WO-2015134877-A1	Caspase polypeptides having modified activity and uses thereof	20140307

PMID	Publication Date	Title	Journal
25070100	20141001	Effects of rifampin and ketoconazole on pharmacokinetics of morinidazole in healthy chinese subjects	Antimicrobial agents and chemotherapy
22677132	20121123	Disrupted intracellular redox balance of the diplomonad fish parasite Spironucleus vortens by 5-nitroimidazoles and garlic-derived compounds	Veterinary parasitology
23122401	20121101	Simultaneous determination of morinidazole, its N-oxide, sulfate, and diastereoisomeric N(+)-glucuronides in human plasma by liquid chromatography-tandem mass spectrometry	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22998258	20120921	Experimental and theoretical studies of the decomposition of new imidazole based energetic materials: model systems	The Journal of chemical physics
22539226	20120901	Genotoxicity profile of fexinidazole--a drug candidate in clinical development for human African trypanomiasis (sleeping sickness)	Mutagenesis

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	99.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.022526347
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	113.022526347
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0