3,5-Dimethyloxan-4-one - CAS 625099-33-4

Catalog:	BB060186
Product Name:	3,5-Dimethyloxan-4-one
CAS:	625099-33-4
Synonyms:	Tetrahydro-3,5-dimethyl-4H-pyran-4-one; 3,5-Dimethyl-tetrahydropyran-4-one;3,5-Dimethyloxan-4-one; 3,5-Dimethyltetrahydro-4H-pyran-4-one

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Computed Properties

IUPAC Name:	3,5-dimethyloxan-4-one
Description:	3,5-Dimethyloxan-4-one, Mixture of diastereomers. It is used in preparation of Tbk/IKKε inhibitor compounds and uses thereof.
Molecular Weight:	128.17
Molecular Formula:	C7H12O2
Canonical SMILES:	CC1COCC(C1=O)C
InChI:	InChI=1S/C7H12O2/c1-5-3-9-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3
InChI Key:	VFPBFBJZAMZMKJ-UHFFFAOYSA-N
References:	Xiao, Y., et al. U.S. Pat. Appl. Publ., (2016).

Publication Number	Title	Priority Date
AU-2016287335-A1	TBK/IKKepsilon inhibitor compounds and uses thereof	20150629
AU-2016287335-B2	TBK/IKKepsilon inhibitor compounds and uses thereof	20150629
CA-2985859-A1	Tbk/ikk.epsilon. inhibitor compounds and uses thereof	20150629
EP-3313834-A1	Tbk/ikk inhibitor compounds and uses thereof	20150629
JP-2018524350-A	TBK / IKKÎµ inhibitor compounds and uses thereof	20150629
KR-20180021702-A	TBK / IKK? Inhibitor compounds and uses thereof	20150629
US-10428080-B2	TBK/IKK inhibitor compounds and uses thereof	20150629
US-2016376283-A1	Tbk/ikk inhibitor compounds and uses thereof	20150629
US-2018244682-A1	Tbk/ikk inhibitor compounds and uses thereof	20150629
US-9988391-B2	TBK/IKK inhibitor compounds and uses thereof	20150629

PMID	Publication Date	Title	Journal
1176	19751201	Circadian variations of hormonal content in the nervous system of the crayfish	Comparative biochemistry and physiology. A, Comparative physiology

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	108
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.083729621
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.083729621
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7