CAS 17790-81-7 | Butanoic acid, 4-bromo-3-oxo-, methyl ester | CAS Number 17790-81-7

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17790-81-7 | Butanoic acid, 4-bromo-3-oxo-, methyl ester

CAS No: 17790-81-7 Catalog No: AG0025LL MDL No:

Product Description

Catalog Number:

AG0025LL

Chemical Name:

Butanoic acid, 4-bromo-3-oxo-, methyl ester

CAS Number:

17790-81-7

Molecular Formula:

C5H7BrO3

Molecular Weight:

195.0113

IUPAC Name:

methyl 4-bromo-3-oxobutanoate

InChI:

InChI=1S/C5H7BrO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3

InChI Key:

CZRWOPRGDPUSDE-UHFFFAOYSA-N

SMILES:

BrCC(=O)CC(=O)OC

NSC Number:

165240

Properties

Complexity:

121

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

193.958g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

195.012g/mol

Monoisotopic Mass:

193.958g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

43.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

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 cDNA cloning of NADPH-dependent aldoketoreductase, involved in asymmetric reduction of methyl 4-bromo-3-oxobutyrate, from Penicillium citrinum IFO4631.	Applied and environmental microbiology 20050201