(3R)-3-(4-Hydroxyphenyl)-4-hexynoic Acid Methyl Ester - CAS 929713-77-9
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 |
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: | 46.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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