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Merck
CN

460524

Ethyl (S)-(−)-4-chloro-3-hydroxybutyrate

96%

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About This Item

Linear Formula:
ClCH2CH(OH)CH2CO2C2H5
CAS Number:
86728-85-0
Molecular Weight:
166.60
UNSPSC Code:
12352101
NACRES:
NA.22
PubChem Substance ID:
24869707
MDL number:
MFCD00211241
Beilstein/REAXYS Number:
4657170

Key Documents

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Product Name

Ethyl (S)-(−)-4-chloro-3-hydroxybutyrate, 96%

InChI

1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

SMILES string

CCOC(=O)C[C@H](O)CCl

InChI key

ZAJNMXDBJKCCAT-YFKPBYRVSA-N

assay

96%

optical activity

[α]23/D −14°, neat

optical purity

ee: 97% (GLC)

refractive index

n20/D 1.453 (lit.)

bp

93-95 °C/5 mmHg (lit.)

density

1.19 g/mL at 25 °C (lit.)

functional group

chloro
ester
hydroxyl

Quality Level

100

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Application

Ethyl (S)-(−)-4-chloro-3-hydroxybutyrate can be used as a starting material in the synthesis of 4-amino-3-hydroxybutyric acid, a compound of pharmacological importance.

General description

Ethyl (S)-4-chloro-3-hydroxybutanoate is a chiral intermediate generally used to prepare atorvastatin, a cholesterol-lowering drug.

pictograms

CorrosionExclamation mark
GHS05,GHS07

signalword

Danger

hcodes

H302,H318

Hazard Classifications

Acute Tox. 4 Oral - Eye Dam. 1

Storage Class

10 - Combustible liquids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MKBR0542V
SHBD4678V
MKBN7382V
MKBL5454V
MKBK2123V

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Cloning, expression and characterization of a highly active alcohol dehydrogenase for production of ethyl (S)-4-chloro-3-hydroxybutyrate
Zhu Y-H, et al.
Indian Journal of Microbiology, 59(2), 225-233 (2019)
Efficient Asymmetric Synthesis of Ethyl (S)-4-Chloro-3-hydroxybutyrate Using Alcohol Dehydrogenase Sm ADH31 with High Tolerance of Substrate and Product in a Monophasic Aqueous System
Yang Z, et al.
Organic Process Research & Development, 24(6), 1068?1076-1068?1076 (2020)
Short synthesis of (R)-and (S)-4-amino-3-hydroxybutyric acid (GABOB).
Tiecco M, et al.
Synthesis, 2005(04), 579-582 (2005)

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