2-Isopropylimidazole - CAS 36947-68-9

Catalog:	BB023147
Product Name:	2-Isopropylimidazole
CAS:	36947-68-9
Synonyms:	2-propan-2-yl-1H-imidazole; 2-propan-2-yl-1H-imidazole

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Computed Properties

IUPAC Name:	2-propan-2-yl-1H-imidazole
Description:	2-Isopropylimidazole (CAS# 36947-68-9) is a imidazole based compound, classified as a diazole and as an alkaloid. 2-Isopropylimidazole was investigated in animal studies as a new bone imaging agent.
Molecular Weight:	110.16
Molecular Formula:	C6H10N2
Canonical SMILES:	CC(C)C1=NC=CN1
InChI:	InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)
InChI Key:	FUOZJYASZOSONT-UHFFFAOYSA-N
Boiling Point:	256-260 °C
Density:	0.991 g/cm³
LogP:	1.53310

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PMID	Publication Date	Title	Journal
22437718	20120304	Self-assembly of the oxy-tyrosinase core and the fundamental components of phenolic hydroxylation	Nature chemistry
22074010	20111221	Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mössbauer spectroscopy	Journal of the American Chemical Society
22064905	20111001	Bromidotetra-kis-(2-isopropyl-1H-imidazole-κN)copper(II) bromide	Acta crystallographica. Section E, Structure reports online
21823576	20110905	N-heterocyclic carbene ligands as mimics of imidazoles/histidine for the stabilization of di- and trinitrosyl iron complexes	Inorganic chemistry
11329772	20010101	Thermodynamic and multinuclear magnetic resonance study of dimethyltin (IV) complexes with some imidazoles in aqueous solutions	Annali di chimica

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	70.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.084398327
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	110.084398327
Rotatable Bond Count:	1
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2