1-Boc-4-(4-cyanophenyl)piperazine - CAS 186650-98-6

Catalog:	BB014360
Product Name:	1-Boc-4-(4-cyanophenyl)piperazine
CAS:	186650-98-6
Synonyms:	4-(4-cyanophenyl)-1-piperazinecarboxylic acid tert-butyl ester; tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
Description:	1-Boc-4-(4-cyanophenyl)piperazine (CAS# 186650-98-6) is a useful research chemical.
Molecular Weight:	287.36
Molecular Formula:	C16H21N3O2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C#N
InChI:	InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
InChI Key:	WIBWVYVIBJOVIW-UHFFFAOYSA-N
Boiling Point:	445.7 °C at 760 mmHg
Density:	1.17 g/cm³
Appearance:	Solid
MDL:	MFCD03791198
LogP:	2.61828

Publication Number	Title	Priority Date
KR-102293986-B1	Isoquinolinone derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating poly(ADP-ribose)polymerase-1 related diseases containg the same as an active ingredient	20191030
KR-20210052330-A	Isoquinolinone derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating poly(ADP-ribose)polymerase-1 related diseases containg the same as an active ingredient	20191030
WO-2021086077-A1	Isoquinolinone derivative, preparation method therefor, and pharmaceutical composition, comprising same as active ingredient, for prevention or treatment of poly(adp-ribose)polymerase-1 (parp-1)-associated disease	20191030
US-2021024492-A1	Novel pyridazines	20190722
US-2021024495-A1	Novel pyridazines	20190722

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Complexity:	405
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	287.16337692
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	287.16337692
Rotatable Bond Count:	3
Topological Polar Surface Area:	56.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4