Ethyl nipecotate - CAS 5006-62-2

Catalog:	BB026909
Product Name:	Ethyl nipecotate
CAS:	5006-62-2
Synonyms:	3-Piperidinecarboxylic acid, ethyl ester; Nipecotic acid, ethyl ester; (±)-3-Piperidinecarboxylic acid ethyl ester; 3-(Ethoxycarbonyl)piperidine; Ethyl 3-piperidinecarboxylate; NSC 158451

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Computed Properties

Related CAS:	71962-74-8 (Deleted CAS)
IUPAC Name:	ethyl piperidine-3-carboxylate
Molecular Weight:	157.21
Molecular Formula:	C8H15NO2
Canonical SMILES:	CCOC(=O)C1CCCNC1
InChI:	InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
InChI Key:	XIWBSOUNZWSFKU-UHFFFAOYSA-N
Boiling Point:	102-104°C at 7 Torr
Melting Point:	165-167°C
Purity:	95%
Density:	1.0121 g/cm3
Appearance:	Clear colorless to yellow-brown liquid
MDL:	MFCD00005991
LogP:	0.87790

Publication Number	Title	Priority Date
WO-2021055936-A1	Small-molecule inhibitors for the Î²-catenin/b-cell lymphoma 9 proteinâˆ'protein interaction	20190920
WO-2021054785-A1	Method for producing modified conjugated diene polymer	20190919
US-2021078996-A1	Hpk1 antagonists and uses thereof	20190913
US-2021078997-A1	SUBSTITUTED ISOINDOLIN-1-ONES AND 2,3-DIHYDRO-1H-PYRROL[3,4-c]PYRIDIN-1-ONES AS HPK1 ANTAGONISTS	20190913
US-2021078998-A1	SUBSTITUTED ISOINDOLIN-1-ONES AND 2,3-DIHYDRO-1H-PYRROLO[3,4-c]PYRIDIN-1-ONES AS HPK1 ANTAGONISTS	20190913

PMID	Publication Date	Title	Journal
14751274	20040101	Up-regulation of gamma-aminobutyric acid transporter I mediates ethanol sensitivity in mice	Neuroscience
14531940	20031001	Increase in drug-induced seizure susceptibility of transgenic mice overexpressing GABA transporter-1	Acta pharmacologica Sinica
12898541	20030815	Hyperalgesic effects of gamma-aminobutyric acid transporter I in mice	Journal of neuroscience research

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Related Functional Groups

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[869951-27-9]
Ethyl 1-(ethylsulfonyl)piperidine-3-carboxylate
[832118-87-3]
Ethyl 1-(ethylsulfonyl)piperidine-4-carboxylate
[1185108-00-2]
Ethyl 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate hydrochloride
[349624-53-9]
Ethyl 1-[(4-fluorophenyl)sulfonyl]piperidine-3-carboxylate

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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

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.110278721
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.110278721
Rotatable Bond Count:	3
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1