Aripiprazole EP Impurity B - CAS 41202-77-1

Catalog:	BB024815
Product Name:	Aripiprazole EP Impurity B
CAS:	41202-77-1
Synonyms:	DCPP; 1-(2,3-Dichlorophenyl)-piperazine; 2,3-Dichlorophenylpiperazine

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Computed Properties

IUPAC Name:	1-(2,3-dichlorophenyl)piperazine
Description:	An impurity of Aripiprazole, an atypical antipsychotic used to treat schizophrenia.
Molecular Weight:	231.12
Molecular Formula:	C10H12Cl2N2
Canonical SMILES:	C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl
InChI:	InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2
InChI Key:	UDQMXYJSNNCRAS-UHFFFAOYSA-N
Boiling Point:	365.1 °C at 760 mmHg
Melting Point:	239-242 °C
Density:	1.272 g/cm³
MDL:	MFCD01075181
LogP:	2.79680

Publication Number	Title	Priority Date
DE-202021000895-U1	Biocide-impregnated, reticulated foams	20210223
CN-112300094-A	Substituted benzoyl piperazine compounds and application thereof in preparation of anti-chikungunya virus medicines	20201124
CN-112430223-A	Substituted benzoyl piperazine compounds and application thereof	20201124
DE-202020105696-U1	Mobile device for cleaning and disinfecting room air that can be operated by a temperature difference and a test device for this	20201004
DE-202020105699-U1	Mobile device for cleaning and disinfecting room air that can be operated using a temperature difference	20201004

PMID	Publication Date	Title	Journal
28846380	20171020	Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library	ACS chemical biology
22632094	20120809	Molecular determinants of selectivity and efficacy at the dopamine D3 receptor	Journal of medicinal chemistry
22809299	20120809	A straightforward approach for engineering efficacy and selectivity at GPCRs	Journal of medicinal chemistry
22558126	20120101	Synthesis and evaluation of a series of 2-substituted-5-thiopropylpiperazine (piperidine)-1,3,4-oxadiazoles derivatives as atypical antipsychotics	PloS one
20688331	20100903	Characterization of racemization of chiral pesticides in organic solvents and water	Journal of chromatography. A

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	230.0377538
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	230.0377538
Rotatable Bond Count:	1
Topological Polar Surface Area:	15.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6