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207845-97-4 | 2-Benzofurancarboxylic acid, 5-[(2-bromo-1-oxo-2-propen-1-yl)amino]-
CAS No: 207845-97-4 Catalog No: AG002JCA MDL No:
Product Description
Catalog Number:
AG002JCA
Chemical Name:
2-Benzofurancarboxylic acid, 5-[(2-bromo-1-oxo-2-propen-1-yl)amino]-
CAS Number:
207845-97-4
Molecular Formula:
C12H8BrNO4
Molecular Weight:
310.1002
IUPAC Name:
5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carboxylic acid
InChI:
InChI=1S/C12H8BrNO4/c1-6(13)11(15)14-8-2-3-9-7(4-8)5-10(18-9)12(16)17/h2-5H,1H2,(H,14,15)(H,16,17)
InChI Key:
SSOKVHJSXMXCJE-UHFFFAOYSA-N
SMILES:
BrC(=C)C(=O)Nc1ccc2c(c1)cc(o2)C(=O)O
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.964g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.103g/mol
Monoisotopic Mass:
308.964g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and biological evaluation of hybrid molecules containing alpha-methylene-gamma-butyrolactones and alpha-bromoacryloyl moieties. | Journal of medicinal chemistry 20051201 |
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