2-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]butyric Acid Ethyl Ester - CAS 1282659-60-2

Catalog:	BB057504
Product Name:	2-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]butyric Acid Ethyl Ester
CAS:	1282659-60-2
Synonyms:	α-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzeneacetic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
Description:	2-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]butyric Acid Ethyl Ester is used as a reagent to prepare N-heterocyclylcarbamates and biphenylisoxazoles as lysophosphatidic acid (LPA) receptor antagonists.
Molecular Weight:	318.22
Molecular Formula:	C18H27BO4
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(CC)C(=O)OCC
InChI:	InChI=1S/C18H27BO4/c1-7-15(16(20)21-8-2)13-9-11-14(12-10-13)19-22-17(3,4)18(5,6)23-19/h9-12,15H,7-8H2,1-6H3
InChI Key:	AEPIHPYIIHLBHG-UHFFFAOYSA-N
References:	Buckman, B., et al. PCT Int. Appl., WO 2013025733 A1 20130221 (2013).

Complexity:	397
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.2002395
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	318.2002395
Rotatable Bond Count:	6
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0