1-Prop-2-ynylpiperazine - CAS 52070-67-4

Catalog:	BB057995
Product Name:	1-Prop-2-ynylpiperazine
CAS:	52070-67-4
Synonyms:	1-(2-Propyn-1-yl)piperazine, 1-(Prop-2-ynyl)piperazine, 1-Propargylpiperazine, N-2-Propynylpiperazine, N-Propargylpiperazine, N-Propynylpiperazine

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-prop-2-ynylpiperazine
Description:	1-Prop-2-ynylpiperazine is a reagent used in the synthesis of potent and reversible selective inhibitors of butyrylcholinesterase as probes.
Molecular Weight:	124.18
Molecular Formula:	C7H12N2
Canonical SMILES:	C#CCN1CCNCC1
InChI:	InChI=1S/C7H12N2/c1-2-5-9-6-3-8-4-7-9/h1,8H,3-7H2
InChI Key:	GWCSATTUAOHJDK-UHFFFAOYSA-N
References:	Pajk, S. et al. J. Enz. Inhib. Med. Chem., 35, 498 (2020).

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
Signal Word:	Warning

Complexity:	116
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:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	124.100048391
Rotatable Bond Count:	1
Topological Polar Surface Area:	15.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3