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18189-19-0 | 1,2-Ethanedione, 1-[4-(bromomethyl)phenyl]-2-phenyl-
CAS No: 18189-19-0 Catalog No: AG00237U MDL No:MFCD00229012
Product Description
Catalog Number:
AG00237U
Chemical Name:
1,2-Ethanedione, 1-[4-(bromomethyl)phenyl]-2-phenyl-
CAS Number:
18189-19-0
Molecular Formula:
C15H11BrO2
Molecular Weight:
303.1506
MDL Number:
MFCD00229012
IUPAC Name:
1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione
InChI:
InChI=1S/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2
InChI Key:
QELAVTMDKHSMOP-UHFFFAOYSA-N
SMILES:
BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1
EC Number:
242-078-0
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.994g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.155g/mol
Monoisotopic Mass:
301.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis. | Bioorganic & medicinal chemistry 20090101 |
| Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. | Journal of medicinal chemistry 20050421 |
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