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13669-10-8 | 2-Thiophenepropanoic acid, β-oxo-, ethyl ester
CAS No: 13669-10-8 Catalog No: AG001288 MDL No:MFCD00542649
Product Description
Catalog Number:
AG001288
Chemical Name:
2-Thiophenepropanoic acid, β-oxo-, ethyl ester
CAS Number:
13669-10-8
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
MDL Number:
MFCD00542649
IUPAC Name:
ethyl 3-oxo-3-thiophen-2-ylpropanoate
InChI:
InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChI Key:
VKSDKUXHVLZDHO-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)c1cccs1
NSC Number:
80416
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.236g/mol
Monoisotopic Mass:
198.035g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Cloning and overexpression of the Exiguobacterium sp. F42 gene encoding a new short chain dehydrogenase, which catalyzes the stereoselective reduction of ethyl 3-oxo-3-(2-thienyl)propanoate to ethyl (S)-3-hydroxy-3-(2-thienyl)propanoate. | Bioscience, biotechnology, and biochemistry 20040701 |
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