(3R)-3-(4-Hydroxyphenyl)-4-hexynoic Acid Methyl Ester - CAS 929713-77-9

Name: (3R)-3-(4-Hydroxyphenyl)-4-hexynoic Acid Methyl Ester
Brand: BOC Sciences
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Catalog:	BB060936
Product Name:	(3R)-3-(4-Hydroxyphenyl)-4-hexynoic Acid Methyl Ester
CAS:	929713-77-9
Synonyms:	(βR)-4-Hydroxy-β-1-propynylbenzenepropanoic Acid Methyl Ester; (βR)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
Description:	(3R)-3-(4-Hydroxyphenyl)-4-hexynoic Acid Methyl Ester is used as a reagent in the synthesis of spiro-ring compounds as GPR40 agonists for the treatment of diabetes. Also used as a reagent in the synthesis of 3-heteroaryl-3-phenylpropanoic acids for use in treating metabolic disorders.
Molecular Weight:	218.25
Molecular Formula:	C13H14O3
Canonical SMILES:	CC#CC(CC(=O)OC)C1=CC=C(C=C1)O
InChI:	InChI=1S/C13H14O3/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h5-8,11,14H,9H2,1-2H3/t11-/m1/s1
InChI Key:	BENPHURJTUUUSX-LLVKDONJSA-N
References:	Shimada, T., et al. PCT Int. Appl. WO 2009054479 A1 20090430. Apr 30, 2009; Brown, S.P., et al. PCT Int. Appl. WO 2008030618 A1 20080313. Mar 13, 2008.

Complexity:	289
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	218.094294304
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.094294304
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2