4-Piperazinobenzonitrile - CAS 68104-63-2

Catalog:	BB033472
Product Name:	4-Piperazinobenzonitrile
CAS:	68104-63-2
Synonyms:	4-piperazin-1-ylbenzonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-piperazin-1-ylbenzonitrile
Description:	4-Piperazinobenzonitrile (CAS# 68104-63-2) is a useful research chemical.
Molecular Weight:	187.24
Molecular Formula:	C11H13N3
Canonical SMILES:	C1CN(CCN1)C2=CC=C(C=C2)C#N
InChI:	InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChI Key:	DJJNYEXRPRQXPD-UHFFFAOYSA-N
Boiling Point:	381.6 °C at 760 mmHg
Melting Point:	83-86 °C
Purity:	> 98 %
Density:	1.16 g/cm³
Appearance:	White crystalline
MDL:	MFCD01320890
LogP:	1.36168

Publication Number	Title	Priority Date
CN-112341396-A	Novel monoacylglycerol esterase inhibitor and preparation method and application thereof	20201104
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

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

Piperazines

[16017-53-1]
1-(4-Chloro-benzenesulfonyl)-piperazine
[84477-72-5]
2,2-Dimethylpiperazine
[215190-22-0]
Fmoc-piperazine hydrochloride
[334477-10-0]
3-(3,4-Dichlorophenyl)piperazin-2-one
[1016823-35-0]
2-(3-Oxopiperazin-1-yl)acetonitrile
[7755-92-2]
1-Formylpiperazine

GHS Hazard Statement:	H302 (97.56%): 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:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.110947427
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.110947427
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9