5-Bromo-2-methyl-4-nitroimidazole - CAS 18874-52-7

Catalog:	BB014546
Product Name:	5-Bromo-2-methyl-4-nitroimidazole
CAS:	18874-52-7
Synonyms:	4-bromo-2-methyl-5-nitro-1H-imidazole; 4-bromo-2-methyl-5-nitro-1H-imidazole

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Computed Properties

IUPAC Name:	4-bromo-2-methyl-5-nitro-1H-imidazole
Description:	5-Bromo-2-methyl-4-nitroimidazole (CAS# 18874-52-7) is a useful research chemical.
Molecular Weight:	206.00
Molecular Formula:	C4H4BrN3O2
Canonical SMILES:	CC1=NC(=C(N1)[N+](=O)[O-])Br
InChI:	InChI=1S/C4H4BrN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
InChI Key:	YOJYWZSEUWUYAQ-UHFFFAOYSA-N
Boiling Point:	391 °C at 760 mmHg
Density:	1.956 g/cm³
MDL:	MFCD00156130
LogP:	1.91200

Publication Number	Title	Priority Date
AU-2008282032-A1	Novel heterocyclic compounds as mGlu5 antagonists	20070802
CA-2694359-A1	Novel heterocyclic compounds as mglu5 antagonists	20070802
CN-101821256-A	Novel heterocyclic compounds as mGlu5 antagonists	20070802
EA-018328-B1	Novel heterocyclic compounds as mglu5 antagonists	20070802
EP-2178858-A1	Novel heterocyclic compounds as mglu5 antagonists	20070802

PMID	Publication Date	Title	Journal
17675692	20070801	Crystal packing of two 5-substituted 2-methyl-4-nitro-1H-imidazoles	Acta crystallographica. Section C, Crystal structure communications

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Related Functional Groups

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[64038-58-0]
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[1692391-54-0]
Ethyl 1-propyl-1H-imidazole-2-carboxylate

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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:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.94869
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.94869
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6