1-Acetyl-4-(4-hydroxyphenyl)piperazine - CAS 67914-60-7

Catalog:	BB033438
Product Name:	1-Acetyl-4-(4-hydroxyphenyl)piperazine
CAS:	67914-60-7
Synonyms:	1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

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Computed Properties

IUPAC Name:	1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
Description:	An intermediate used to prepare Ketoconazole.
Molecular Weight:	220.27
Molecular Formula:	C12H16N2O2
Canonical SMILES:	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)O
InChI:	InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
InChI Key:	AGVNLFCRZULMKK-UHFFFAOYSA-N
Boiling Point:	456.5 °C at 760 mmHg
Melting Point:	181-183 °C
Purity:	> 98 %
Density:	1.207 g/cm³
Appearance:	White to off-white solid
MDL:	MFCD00044905
LogP:	1.06360

Publication Number	Title	Priority Date
WO-2021193950-A1	Carbodiimide composition, hardener composition, coating composition, and cured resin object	20200327
US-2021147386-A1	Pyrrolidine and piperidine compounds	20191106
WO-2021090245-A1	Pyrrolidine and piperidine compounds	20191106
WO-2020132561-A1	Targeted protein degradation	20181220
WO-2020020097-A1	Pyrazolotriazolopyrimidine derivatives as a2a receptor antagonist	20180723

PMID	Publication Date	Title	Journal
23198901	20121221	Electrochemical synthesis based on the oxidation of 1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone in the presence of nucleophiles	The Journal of organic chemistry
16359866	20060215	Partial structures of ketoconazole as modulators of the large conductance calcium-activated potassium channel (BK(Ca))	Bioorganic & medicinal chemistry letters

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Related Functional Groups

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GHS Hazard Statement:	H315 (96%): 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:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.121177757
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.121177757
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1