(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one - CAS 130931-83-8

Name: (1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one
Brand: BOC Sciences
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Catalog:	BB007201
Product Name:	(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one
CAS:	130931-83-8
Synonyms:	(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one; (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one

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Computed Properties

IUPAC Name:	(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
Description:	(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one (CAS# 130931-83-8) is a useful research chemical.
Molecular Weight:	109.13
Molecular Formula:	C6H7NO
Canonical SMILES:	C1C2C=CC1NC2=O
InChI:	InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChI Key:	DDUFYKNOXPZZIW-CRCLSJGQSA-N
Boiling Point:	319.302 °C at 760 mmHg
Density:	1.199 g/cm³
MDL:	MFCD00211275
LogP:	0.38970

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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
CN-111621492-A	Lactamase and application thereof, and method for preparing (1R,4S) -wenskolide by enzymatic resolution	20200615
CN-111484418-A	Preparation method of 4-amino-2-cyclopentene-1-methanol hydrochloride	20200430
CN-111484418-B	Preparation method of 4-amino-2-cyclopentene-1-methanol hydrochloride	20200430
WO-2021122249-A1	Synthesis of n-vinyl compounds by reacting cylic nh-compounds with acetylene in presence of homogenous catalyst	20191220
CN-111072547-A	Chemical preparation method of 2-azabicyclo [2.2.1] hept-5-ene-3-ketone with optical activity	20191127

PMID	Publication Date	Title	Journal
22359066	20120507	Promiscuous enantioselective (-)-γ-lactamase activity in the Pseudomonas fluorescens esterase I	Organic & biomolecular chemistry
16995703	20060929	Carbocyclic ribosylamines: synthesis of 5-substituted carbocyclic beta-ribofuranosylamines	The Journal of organic chemistry
15683810	20050301	Electronic structure effects of amide group: Vince lactam	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	109.052763847
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	109.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1