2-tert-Butylimidazole - CAS 36947-69-0

Catalog:	BB023148
Product Name:	2-tert-Butylimidazole
CAS:	36947-69-0
Synonyms:	2-tert-butyl-1H-imidazole; 2-tert-butyl-1H-imidazole

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Computed Properties

IUPAC Name:	2-tert-butyl-1H-imidazole
Description:	2-tert-Butylimidazole (CAS# 36947-69-0) is a useful research chemical.
Molecular Weight:	124.18
Molecular Formula:	C7H12N2
Canonical SMILES:	CC(C)(C)C1=NC=CN1
InChI:	InChI=1S/C7H12N2/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3,(H,8,9)
InChI Key:	CTUNHIMNHSKDBN-UHFFFAOYSA-N
MDL:	MFCD16618480
LogP:	1.70720

Publication Number	Title	Priority Date
WO-2021186185-A1	Novel compounds useful in the treatment and/or prevention of a disease, disorder or condition associated with angiotensin ii	20200319
US-2021292320-A1	Functionalized heterocyclic compounds as antiviral agents	20200316
WO-2021102300-A1	Piperazine compounds for inhibiting cps1	20191122
US-2021147402-A1	Compounds and methods of preparing compounds s1p1 modulators	20191119
US-2021113491-A1	Compositions comprising Quinone and/or Quinol and methods of preparations and use thereof	20191016

PMID	Publication Date	Title	Journal
12444764	20021202	Models for cytochromes c': spin states of mono(imidazole)-ligated (meso-tetramesitylporphyrinato)iron(III) complexes as studied by UV-Vis, 13C NMR, 1H NMR, and EPR spectroscopy	Inorganic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	93.6
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:	1
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8