3-Amino-2-cyclohexen-1-one - CAS 5220-49-5

Name: 3-Amino-2-cyclohexen-1-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027743
Product Name:	3-Amino-2-cyclohexen-1-one
CAS:	5220-49-5
Synonyms:	3-aminocyclohex-2-en-1-one

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Computed Properties

IUPAC Name:	3-aminocyclohex-2-en-1-one
Description:	3-Amino-2-cyclohexen-1-one (CAS# 5220-49-5) is used as a reactant in the synthesis of enaminones with anticonvulsant activity.
Molecular Weight:	111.14
Molecular Formula:	C6H9NO
Canonical SMILES:	C1CC(=CC(=O)C1)N
InChI:	InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
InChI Key:	ZZMRPOAHZITKBV-UHFFFAOYSA-N
Boiling Point:	212.4 °C at 760 mmHg
Melting Point:	129-133 °C (lit.)
Purity:	95 %
Density:	1.091 g/cm³
MDL:	MFCD00013783
LogP:	1.28230

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021150803-A1	Tricyclic sulfones as ror gamma modulators	20200124
KR-20210094395-A	Surface-modified Substrate with Amino Cycloalkene compound and Method for Surface-modification thereof	20200121
WO-2021150021-A1	Substrate surface-modified with aminocycloalkene compound, and surface-modification method for same	20200121
WO-2021096591-A1	Functional oligomers and functional polymers including hydroxylated polymers and conjugates thereof and uses thereof	20191115
WO-2021090030-A1	Gpr52 modulator compounds	20191108

PMID	Publication Date	Title	Journal
22417639	20120501	Enaminones 12. An explanation of anticonvulsant activity and toxicity per Linus Pauling's clathrate hypothesis	European journal of medicinal chemistry
22032972	20120101	Resonance Raman and density functional study of the excited state structural dynamics of 3-amino-2-cyclohexen-1-one in water and acetonitrile solvents	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
19059784	20090101	Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones	Bioorganic & medicinal chemistry
17765545	20071101	Synthesis and evaluation of antifungal properties of a series of the novel 2-amino-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile and its analogues	Bioorganic & medicinal chemistry

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.068413911
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	111.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	43.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1