2-Bromobenzimidazole - CAS 54624-57-6

Catalog:	BB028742
Product Name:	2-Bromobenzimidazole
CAS:	54624-57-6
Synonyms:	2-bromo-1H-benzimidazole; 2-bromo-1H-benzimidazole

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-bromo-1H-benzimidazole
Description:	2-Bromobenzimidazole (CAS# 54624-57-6) is a 2-bromo substituted benzimidazole used in the preparation of benzimidazole nucleosides as antiviral agents.
Molecular Weight:	197.03
Molecular Formula:	C7H5BrN2
Canonical SMILES:	C1=CC=C2C(=C1)NC(=N2)Br
InChI:	InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
InChI Key:	PHPYXVIHDRDPDI-UHFFFAOYSA-N
Boiling Point:	346 °C at 760 mmHg
Density:	1.77 g/cm³
Appearance:	White to yellow solid
MDL:	MFCD00160009
LogP:	2.32540

Publication Number	Title	Priority Date
CN-111635437-A	Palladium complex containing ortho-position carborane-based benzimidazole structure and preparation method and application thereof	20200522
WO-2021151062-A1	Heterocyclic compounds and uses thereof	20200124
CN-111646983-A	Nitrogen-containing compound, organic electroluminescent device, and electronic device	20191230
CN-111646983-B	Nitrogen-containing compound, organic electroluminescent device, and electronic device	20191230
WO-2021135182-A1	Nitrogen-containing compound, organic electroluminescence device and electronic apparatus	20191230

PMID	Publication Date	Title	Journal
22701601	20120101	Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)	PloS one
20481485	20100624	Inhibition of protein kinase C-driven nuclear factor-kappaB activation: synthesis, structure-activity relationship, and pharmacological profiling of pathway specific benzimidazole probe molecules	Journal of medicinal chemistry
17381174	20070301	In silico binding free energy predictability by using the linear interaction energy (LIE) method: bromobenzimidazole CK2 inhibitors as a case study	Journal of chemical information and modeling

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Related Functional Groups

Benzimidazoles

[881476-28-4]
Ethyl 3-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxylate
[142356-64-7]
2-Amino-5-chloro-6-fluoro-1H-benzo[d]imidazole
[63503-83-3]
2-Hydrazino-4-methyl-1H-benzimidazole
3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-propyl-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione
[38385-95-4]
2-(4-Piperidyl)-1H-benzoimidazole
[5429-62-9]
Ethyl (1H-benzimidazol-2-ylthio)acetate

GHS Hazard Statement:	H302 (82.61%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.96361
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3