Homopiperazine - CAS 505-66-8

Catalog:	BB027114
Product Name:	Homopiperazine
CAS:	505-66-8
Synonyms:	1,4-diazepane

Technical Data

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Literatures

Computed Properties

IUPAC Name:	1,4-diazepane
Description:	Homopiperazine acts as a corrosion inhibitor for iron. It has also been used in the preparation of potent H3 receptor antagonists for use as treatments for neurodegenerative conditions such as Alzheimer's disease.
Molecular Weight:	100.16
Molecular Formula:	C5H12N2
Canonical SMILES:	C1CNCCNC1
InChI:	InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
InChI Key:	FQUYSHZXSKYCSY-UHFFFAOYSA-N
Boiling Point:	169 °C
Melting Point:	38-40°C
Flash Point:	64°C
Purity:	98 %
Density:	0.861 g/cm³
Appearance:	White solidified mass
MDL:	MFCD00006933
LogP:	0.22690

Publication Number	Title	Priority Date
US-2016168156-A1	Fused ring heteroaryl compounds and their use as trk inhibitors	20141215
WO-2015197503-A1	Imidazo[1,2-a]pyrazin-1yl-benzamide compounds for treating spinal muscular atrophy	20140625
WO-2015198232-A1	Fused triterpene compounds and uses thereof	20140625
WO-2015193229-A1	Bet-protein inhibiting 1,4-dihydropyrido[3,4-b]pyrazinones with meta-substituted aromatic amino- or ether groups	20140619
WO-2015196118-A1	Alternative nucleic acid molecules and uses thereof	20140619

PMID	Publication Date	Title	Journal
22834787	20121201	Computational studies of novel chymase inhibitors against cardiovascular and allergic diseases: mechanism and inhibition	Chemical biology & drug design
22850210	20120901	Exploration of ring size in a series of cyclic vicinal diamines with σ₁ receptor affinity	Bioorganic & medicinal chemistry letters
22853708	20120813	Automated synthesis of a library of triazolated 1,2,5-thiadiazepane 1,1-dioxides via a double aza-Michael strategy	ACS combinatorial science
22550270	20120801	Reaction of homopiperazine with endogenous formaldehyde: a carbon hydrogen addition metabolite/product identified in rat urine and blood	Drug metabolism and disposition: the biological fate of chemicals
22588199	20120801	Evaluation of the behavioral and pharmacokinetic profile of SYA013, a homopiperazine analog of haloperidol in rats	Pharmacology, biochemistry, and behavior

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Complexity:	39.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.100048391
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	100.100048391
Rotatable Bond Count:	0
Topological Polar Surface Area:	24.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5