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

Name: 3,5-Dimethyloxan-4-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

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

Technical Data

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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).

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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

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

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