3-Oxetanone - CAS 6704-31-0

Catalog:	BB033171
Product Name:	3-Oxetanone
CAS:	6704-31-0
Synonyms:	oxetan-3-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	oxetan-3-one
Description:	3-Oxetanone (CAS# 6704-31-0) is a reactant used in the preparation of 5-phenylpyridin-2(1H)-one derivatives as potent reversible Bruton's tyrosine kinase inhibitors with antiarthritic activity.
Molecular Weight:	72.06
Molecular Formula:	C3H4O2
Canonical SMILES:	C1C(=O)CO1
InChI:	InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
InChI Key:	ROADCYAOHVSOLQ-UHFFFAOYSA-N
Boiling Point:	140 °C
Purity:	97.0 %
Density:	1.231 g/cm³
MDL:	MFCD09263255
LogP:	-0.41430

Publication Number	Title	Priority Date
US-2016221972-A1	3-alkyl bicyclic [4,5,0] hydroxamic acids as hdac inhibitors	20150202
US-2016159774-A1	Heteroaryl compounds and uses thereof	20141205
US-2016158207-A1	Therapeutic compounds and uses thereof	20141127
US-2016096827-A1	Tank-binding kinase inhibitor compounds	20140926
US-2016031879-A1	Novel indolizine derivatives and their use in neurodegenerative diseases	20140731

PMID	Publication Date	Title	Journal
22970992	20120927	Synchrotron-based far-infrared spectroscopic investigation and ab initio calculations of 3-oxetanone: observation and analysis of the ν7 band and the Coriolis coupled ν16 and ν20 bands	The journal of physical chemistry. A
21732591	20110805	Highly functional group compatible Rh-catalyzed addition of arylboroxines to activated N-tert-butanesulfinyl ketimines	Organic letters
20521793	20100630	Gold-catalyzed one-step practical synthesis of oxetan-3-ones from readily available propargylic alcohols	Journal of the American Chemical Society
20349959	20100422	Oxetanes in drug discovery: structural and synthetic insights	Journal of medicinal chemistry
19039348	20081221	Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach	Physical chemistry chemical physics : PCCP

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Related Functional Groups

Carbonyl 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
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Oxetane/Thietane

[1864252-66-3]
N-(2,2-dimethylthietan-3-yl)-2,2-difluoropropanamide
[1393441-68-3]
tert-Butyl ((3-(hydroxymethyl)oxetan-3-yl)methyl)carbamate
[1554288-33-3]
3-(2-aminoethyl)oxetan-3-ol
[2091328-57-1]
(S)-Oxetane-2-methanamine
[2227205-45-8]
2,2-diethyloxetan-3-amine
[952182-03-5]
N-Methyl-3-oxetanamine

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P333+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	51.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	72.021129366
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	72.021129366
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3