5,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one - CAS 497959-45-2

Name: 5,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB066931
Product Name:	5,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CAS:	497959-45-2
Synonyms:	5,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-cyclohexen-1-one

Technical Data

IUPAC Name:	5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
Description:	5,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is used as a reagent in the synthesis of thiazole carboxamides as PIM kinase inhibitors for treating cancer.
Molecular Weight:	250.14
Molecular Formula:	C14H23BO3
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CC(=O)CC(C2)(C)C
InChI:	InChI=1S/C14H23BO3/c1-12(2)8-10(7-11(16)9-12)15-17-13(3,4)14(5,6)18-15/h7H,8-9H2,1-6H3
InChI Key:	CHCPOPVEQVWOHT-UHFFFAOYSA-N
References:	Burger, M., et al. U.S. Pat. Appl. Publ. US 20100216839 A1 20100826. Aug 26, 2010.

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	391
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.1740248
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.1740248
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0