2-(tert-Butyl)-1,3,4-oxadiazole - CAS 251540-53-1

Name: 2-(tert-Butyl)-1,3,4-oxadiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB018763
Product Name:	2-(tert-Butyl)-1,3,4-oxadiazole
CAS:	251540-53-1
Synonyms:	2-tert-butyl-1,3,4-oxadiazole; 2-tert-butyl-1,3,4-oxadiazole

Technical Data

IUPAC Name:	2-tert-butyl-1,3,4-oxadiazole
Description:	2-(tert-Butyl)-1,3,4-oxadiazole (CAS# 251540-53-1) is an intermediate used to prepare orally active nonpeptidic inhibitors of human neutrophil elastase. It is also used in the synthesis of Oxadiazolyl ketones as potent DPPIV inhibitors.
Molecular Weight:	126.16
Molecular Formula:	C6H10N2O
Canonical SMILES:	CC(C)(C)C1=NN=CO1
InChI:	InChI=1S/C6H10N2O/c1-6(2,3)5-8-7-4-9-5/h4H,1-3H3
InChI Key:	SETCKKFZFOFBSI-UHFFFAOYSA-N
Boiling Point:	168.4 °C at 760 mmHg
Density:	1.006 g/cm³
Appearance:	Clear colorless liquid
LogP:	1.36710

Publication Number	Title	Priority Date
US-2021292320-A1	Functionalized heterocyclic compounds as antiviral agents	20200316
US-2021107889-A1	2-azaspiro[3.4]octane derivatives as m4 agonists	20191009
WO-2021070090-A1	2-azaspiro[3.4]octane derivatives as m4 agonists	20191009
WO-2021070091-A1	5-oxa-2-azaspiro[3.4]octane derivatives as m4 agonists	20191009
US-2021079014-A1	Functionalized heterocycles as antiviral agents	20190917

Complexity:	97.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.079312947
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.079312947
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5