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88960-40-1 | 3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-2-methyl-, ethyl ester
CAS No: 88960-40-1 Catalog No: AG0046QI MDL No:
Product Description
Catalog Number:
AG0046QI
Chemical Name:
3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-2-methyl-, ethyl ester
CAS Number:
88960-40-1
Molecular Formula:
C13H12BrNO3
Molecular Weight:
310.1433
IUPAC Name:
ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C13H12BrNO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
InChI Key:
OWQFPNVJMALXNK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C)nc2c(c1O)cc(cc2)Br
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
310.147g/mol
Monoisotopic Mass:
309g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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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