1-Boc-4-(4-nitrophenyl)piperazine - CAS 182618-86-6

Name: 1-Boc-4-(4-nitrophenyl)piperazine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB014008
Product Name:	1-Boc-4-(4-nitrophenyl)piperazine
CAS:	182618-86-6
Synonyms:	4-(4-nitrophenyl)-1-piperazinecarboxylic acid tert-butyl ester; tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

Technical Data

IUPAC Name:	tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
Description:	1-Boc-4-(4-nitrophenyl)piperazine (CAS# 182618-86-6) is a useful research chemical.
Molecular Weight:	307.34
Molecular Formula:	C15H21N3O4
Canonical SMILES:	CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI:	InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21/h4-7H,8-11H2,1-3H3
InChI Key:	MGYCIJUTYLUYJM-UHFFFAOYSA-N
Boiling Point:	456.6 °C at 760 mmHg
Density:	1.22 g/cm³
Solubility:	1.9 [ug/mL] (The mean of the results at pH 7.4)
MDL:	MFCD02187326
LogP:	3.17800

Publication Number	Title	Priority Date
CN-112390751-A	Toll-like receptor-7 small molecule inhibitor and preparation method thereof	20201105
CN-113072521-A	ROR gamma t inhibitor and application thereof in medicine	20200106
WO-2019154177-A1	Pyrimidine compound, preparation method thereof and medical use thereof	20180212
CN-111566100-A	Pyrimidine compound, preparation method and medical application thereof	20180212
US-2021101881-A1	Pyrimidine compound, preparation method thereof and medical use thereof	20180212

Complexity:	400
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	307.15320616
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	307.15320616
Rotatable Bond Count:	3
Topological Polar Surface Area:	78.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5