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88759-58-4 | Butanoic acid, 4-bromo-3-hydroxy-, methyl ester, (R)-
CAS No: 88759-58-4 Catalog No: AG004D0P MDL No:
Product Description
Catalog Number:
AG004D0P
Chemical Name:
Butanoic acid, 4-bromo-3-hydroxy-, methyl ester, (R)-
CAS Number:
88759-58-4
Molecular Formula:
C5H9BrO3
Molecular Weight:
197.0272
IUPAC Name:
methyl 4-bromo-3-hydroxybutanoate
InChI:
InChI=1S/C5H9BrO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3
InChI Key:
MBBQAVVBESBLGH-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@H](CBr)O
Properties
Complexity:
94.2
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.974g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.028g/mol
Monoisotopic Mass:
195.974g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Biocatalytic production of (S)-4-bromo-3-hydroxybutyrate and structurally related chemicals and their applications. | Applied microbiology and biotechnology 20090901 |
| Engineering of NADPH-dependent aldo-keto reductase from Penicillium citrinum by directed evolution to improve thermostability and enantioselectivity. | Applied microbiology and biotechnology 20081001 |
| Purification and characterization of NADPH-dependent aldo-keto reductase specific for beta-keto esters from Penicillium citrinum, and production of methyl (S)-4-bromo-3-hydroxybutyrate. | Applied microbiology and biotechnology 20041101 |
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