2-Butylimidazole - CAS 50790-93-7

Catalog:	BB027217
Product Name:	2-Butylimidazole
CAS:	50790-93-7
Synonyms:	2-butyl-1H-imidazole; 2-butyl-1H-imidazole

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Computed Properties

IUPAC Name:	2-butyl-1H-imidazole
Description:	2-Butylimidazole (CAS# 50790-93-7) is a building block that can be used for the synthesis of Imidazole-5-acrylic acids, acting as potent nonpeptide angiotensin II receptor antagonists.
Molecular Weight:	124.18
Molecular Formula:	C7H12N2
Canonical SMILES:	CCCCC1=NC=CN1
InChI:	InChI=1S/C7H12N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3,(H,8,9)
InChI Key:	SLLDUURXGMDOCY-UHFFFAOYSA-N
Boiling Point:	294 °C
Density:	0.948 g/cm³
MDL:	MFCD00792664
LogP:	1.75230

Publication Number	Title	Priority Date
WO-2021108427-A1	Excipient compounds for biopolymer formulations	20191126
WO-2021096654-A1	Curing composition for high heat adhesive epoxy resin	20191112
WO-2021079952-A1	Composite copper member	20191025
WO-2021079140-A1	Molecular materials based on phenoxyazine core for heterojunction organic solar cells	20191024
WO-2021072050-A1	Excipient compounds for protein formulations	20191008

PMID	Publication Date	Title	Journal
21943513	20111215	Adsorption of phenol from water by N-butylimidazolium functionalized strongly basic anion exchange resin	Journal of colloid and interface science
19697371	20091005	Synthesis, stabilization, functionalization and, DFT calculations of gold nanoparticles in fluorous phases (PTFE and ionic liquids)	Chemistry (Weinheim an der Bergstrasse, Germany)
18529025	20080703	Conformational analysis of 1-butyl-3-methylimidazolium by CCSD(T) level ab initio calculations: effects of neighboring anions	The journal of physical chemistry. B
18067288	20080107	First correlation of nanoparticle size-dependent formation with the ionic liquid anion molecular volume	Inorganic chemistry
16942028	20060907	Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	73.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.100048391
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	124.100048391
Rotatable Bond Count:	3
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8