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122794-99-4 | 3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-, ethyl ester
CAS No: 122794-99-4 Catalog No: AG000JHT MDL No:MFCD00173362
Product Description
Catalog Number:
AG000JHT
Chemical Name:
3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-, ethyl ester
CAS Number:
122794-99-4
Molecular Formula:
C12H10BrNO3
Molecular Weight:
296.1167
MDL Number:
MFCD00173362
IUPAC Name:
ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChI Key:
IVZIOBTVAJBBAS-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc2c(c1O)cc(cc2)Br
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.984g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.12g/mol
Monoisotopic Mass:
294.984g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| 4-quinolone derivatives: high-affinity ligands at the benzodiazepine site of brain GABA A receptors. synthesis, pharmacology, and pharmacophore modeling. | Journal of medicinal chemistry 20060420 |
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