2,2,6-Trimethyl-4H-1,3-dioxin-4-one - CAS 5394-63-8

Name: 2,2,6-Trimethyl-4H-1,3-dioxin-4-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2,2,6-trimethyl-1,3-dioxin-4-one
Description:	2,2,6-Trimethyl-4H-1,3-dioxin-4-one (CAS# 5394-63-8) is used in the synthesis of dihydropyrimininones as picomolar sodium iodide symporter inhibitors. Also used in the synthesis of resorcinol amide Hsp90 Inhibitor AT13387.
Molecular Weight:	142.15
Molecular Formula:	C7H10O3
Canonical SMILES:	CC1=CC(=O)OC(O1)(C)C
InChI:	InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
InChI Key:	XFRBXZCBOYNMJP-UHFFFAOYSA-N
Boiling Point:	65-67 °C (2 mmHg)
Purity:	99 %
Density:	1.088 g/cm³
Appearance:	Dark brown liquid
MDL:	MFCD00040468
LogP:	1.19970

GHS Hazard Statement:	H225 (98.81%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021116999-A1	Compounds and compositions for the treatment of tumors	20191211
US-2020385377-A1	Hepatitis b antiviral agents	20190604
US-2020385391-A1	Hepatitis b antiviral agents	20190604
WO-2020247561-A1	Hepatitis b antiviral agents	20190604
WO-2020247575-A1	Hepatitis b antiviral agents	20190604

PMID	Publication Date	Title	Journal
22615605	20100101	Synthesis and cloxacillin antimicrobial enhancement of 2-methylsulfonylimidazolyl-1,4-dihydropyridine derivatives	Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences
15932329	20050610	Facile syntheses of 2,2-dimethyl-6-(2-oxoalkyl)-1,3-dioxin-4-ones and the corresponding 6-substituted 4-hydroxy-2-pyrones	The Journal of organic chemistry

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.062994177
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.062994177
Rotatable Bond Count:	0
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2