4'-Piperazinoacetophenone - CAS 51639-48-6

Catalog:	BB027526
Product Name:	4'-Piperazinoacetophenone
CAS:	51639-48-6
Synonyms:	1-(4-piperazin-1-ylphenyl)ethanone

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Computed Properties

IUPAC Name:	1-(4-piperazin-1-ylphenyl)ethanone
Description:	4'-Piperazinoacetophenone (CAS# 51639-48-6) is a useful building block for organic synthesis.
Molecular Weight:	204.27
Molecular Formula:	C12H16N2O
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)N2CCNCC2
InChI:	InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
InChI Key:	KPXVKKBJROCIJB-UHFFFAOYSA-N
Boiling Point:	382.4 ℃ at 760 mmHg
Melting Point:	107-112 ℃
Purity:	> 96 %
Density:	1.079 g/cm³
Appearance:	Yellow powder or chunks
MDL:	MFCD00005962
LogP:	1.69260

Publication Number	Title	Priority Date
CN-112939963-A	Benzopyranoic acid ester derivative and synthesis method and application thereof	20210326
CN-111253379-A	Detect SO2Ratiometric fluorescent probes, their synthesis and use	20200310
CN-111253356-A	Coumarin-benzopyrylium salt derivative and synthesis method and application thereof	20200303
WO-2021099518-A1	Novel compounds for the diagnosis, treatment and prevention of diseases associated with the aggregation of alpha-synuclein	20191119
US-2020392119-A1	Novel chalcone-based chemotherapeutic compound for triple negative breast cancer	20190613

PMID	Publication Date	Title	Journal
17719779	20071001	Synthesis and antimicrobial evaluation of new chalcones containing piperazine or 2,5-dichlorothiophene moiety	Bioorganic & medicinal chemistry letters
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology
14979607	20040101	Synthesis, characterization and antiinflammatory-analgesic properties of 6-(alpha-amino-4-chlorobenzyl)thiazolo [3,2-b]-1,2,4-triazol-5-ols	Arzneimittel-Forschung
11689081	20011108	Structure-affinity relationships of a unique nicotinic ligand: N(1)-dimethyl-N(4)-phenylpiperazinium iodide (DMPP)	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (90.7%): 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:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.126263138
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.126263138
Rotatable Bond Count:	2
Topological Polar Surface Area:	32.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9