Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate - CAS 391-02-6
Catalog: |
BB023839 |
Product Name: |
Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate |
CAS: |
391-02-6 |
Synonyms: |
ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate |
IUPAC Name: | ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate |
Description: | Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate (CAS# 391-02-6) is a useful research chemical. |
Molecular Weight: | 285.22 |
Molecular Formula: | C13H10F3NO3 |
Canonical SMILES: | CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)C(F)(F)F |
InChI: | InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18) |
InChI Key: | YHUWNMJUAZJACG-UHFFFAOYSA-N |
Boiling Point: | 348.9 °C at 760 mmHg |
Density: | 1.373 g/cm3 |
Appearance: | White to gray solid, powder or crystals |
MDL: | MFCD00006769 |
LogP: | 3.13590 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111548783-A | Salt-resistant suspending agent and preparation method and application thereof | 20200429 |
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PMID | Publication Date | Title | Journal |
22376072 | 20120322 | Synthesis and structure-activity relationships of new quinolone-type molecules against Trypanosoma brucei | Journal of medicinal chemistry |
22347048 | 20120201 | Ethyl 1-(2,4-dichloro-benz-yl)-4-oxo-7-trifluoro-meth-yl-1,4-dihydro-quinoline-3-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 445 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 285.06127767 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 285.06127767 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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Quinoline/Isoquinoline
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