Ethyl (R)-2-Hydroxy-4-phenylbutyrate - CAS 90315-82-5

Catalog:	BB039812
Product Name:	Ethyl (R)-2-Hydroxy-4-phenylbutyrate
CAS:	90315-82-5
Synonyms:	(2R)-2-hydroxy-4-phenylbutanoic acid ethyl ester; ethyl (2R)-2-hydroxy-4-phenylbutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl (2R)-2-hydroxy-4-phenylbutanoate
Description:	Used in the preparation of benzothiophenes, benzofurans, and indoles useful in the treatment of insulin resistance and hyperglycemia.
Molecular Weight:	208.25
Molecular Formula:	C12H16O3
Canonical SMILES:	CCOC(=O)C(CCC1=CC=CC=C1)O
InChI:	InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
InChI Key:	ZJYKSSGYDPNKQS-LLVKDONJSA-N
Boiling Point:	212 °C
Density:	1.075 g/cm³
LogP:	1.54320

Publication Number	Title	Priority Date
WO-2020119740-A1	Engineered ketoreductase polypeptides and uses thereof	20181215
WO-2019025467-A1	SELECTIVE INHIBITORS OF INFLAMMASOME NLRP3	20170731
WO-2019016377-A1	LIPOPHILIC MACROCYCLIC LIGANDS, THEIR COMPLEXES AND THEIR MEDICAL USES	20170721
US-2020231554-A1	Lipophilic macrocyclic ligands, complexes thereof, and uses of same	20170721
US-10294479-B2	Candida carbonyl reductase and method for preparing (R)-lipoic acid precursor	20150304

PMID	Publication Date	Title	Journal
22480179	20120420	Efficient synthesis of a chiral precursor for angiotensin-converting enzyme (ACE) inhibitors in high space-time yield by a new reductase without external cofactors	Organic letters

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
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[17746-05-3]
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[4313-03-5]
2,4-Heptadienal

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	208.109944368
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.109944368
Rotatable Bond Count:	6
Topological Polar Surface Area:	46.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2