6-Bromo-4-hydroxyquinoline-3-carboxylic acid ethyl ester - CAS 122794-99-4
Catalog: |
BB005521 |
Product Name: |
6-Bromo-4-hydroxyquinoline-3-carboxylic acid ethyl ester |
CAS: |
122794-99-4 |
Synonyms: |
ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate |
IUPAC Name: | ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate |
Description: | 6-Bromo-4-hydroxyquinoline-3-carboxylic acid ethyl ester (CAS# 122794-99-4) is a useful research chemical. |
Molecular Weight: | 296.12 |
Molecular Formula: | C12H10BrNO3 |
Canonical SMILES: | CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)Br |
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 |
Boiling Point: | 394.4 °C at 760 mmHg |
Melting Point: | 326-329 °C |
Purity: | 98 % |
Density: | 1.555 g/cm3 |
MDL: | MFCD00173362 |
LogP: | 2.87960 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
16610795 | 20060420 | 4-quinolone derivatives: high-affinity ligands at the benzodiazepine site of brain GABA A receptors. synthesis, pharmacology, and pharmacophore modeling | Journal of medicinal chemistry |
Complexity: | 367 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 294.98441 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 294.98441 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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Quinoline/Isoquinoline
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