Ethyl (S)-(-)-4-Chloro-3-hydroxybutyrate - CAS 86728-85-0

Catalog:	BB038051
Product Name:	Ethyl (S)-(-)-4-Chloro-3-hydroxybutyrate
CAS:	86728-85-0
Synonyms:	(3S)-4-chloro-3-hydroxybutanoic acid ethyl ester; ethyl (3S)-4-chloro-3-hydroxybutanoate

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Computed Properties

IUPAC Name:	ethyl (3S)-4-chloro-3-hydroxybutanoate
Description:	Ethyl (S)-(-)-4-Chloro-3-hydroxybutyrate (CAS# 86728-85-0) is a useful research chemical.
Molecular Weight:	166.60
Molecular Formula:	C6H11ClO3
Canonical SMILES:	CCOC(=O)CC(CCl)O
InChI:	InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChI Key:	ZAJNMXDBJKCCAT-YFKPBYRVSA-N
Boiling Point:	93-95 °C (5 mmHg)
Density:	1.19 g/cm³
MDL:	MFCD00211241
LogP:	0.53930

Publication Number	Title	Priority Date
CN-113264908-A	Preparation method of hydroxyl tetrahydrofuran compound	20210526
CN-113248461-A	Preparation method of hydroxyl oxygen heterocyclic alkane derivative	20210517
CN-112680425-A	Alcohol dehydrogenase mutant and application thereof	20210113
CN-214320156-U	Reactor for preparing (S) -4-chloro-3-hydroxybutyric acid ethyl ester	20201201
CN-111778223-A	Method for modifying stereoselectivity of carbonyl reductase, carbonyl reductase mutant and application	20200610

PMID	Publication Date	Title	Journal
22698447	20120801	Effect of ribose, xylose, aspartic acid, glutamine and nicotinic acid on ethyl (S)-4-chloro-3-hydroxybutanoate synthesis by recombinant Escherichia coli	Bioresource technology
22691783	20120501	Expression, purification, crystallization and preliminary X-ray analysis of carbonyl reductase S1 from Candida magnoliae	Acta crystallographica. Section F, Structural biology and crystallization communications
22790948	20120101	A novel reductase from Candida albicans for the production of ethyl (S)-4-chloro-3-hydroxybutanoate	Bioscience, biotechnology, and biochemistry
21570826	20110701	Highly efficient synthesis of chiral alcohols with a novel NADH-dependent reductase from Streptomyces coelicolor	Bioresource technology
20957354	20110201	A review-biosynthesis of optically pure ethyl (S)-4-chloro-3-hydroxybutanoate ester: recent advances and future perspectives	Applied microbiology and biotechnology

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GHS Hazard Statement:	H302 (95.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P362, and P501
Signal Word:	Danger

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	166.0396719
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.0396719
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4