Ethyl (5-bromo-2-fluorobenzoyl)acetate - CAS 1020058-47-2
Catalog: |
BB000741 |
Product Name: |
Ethyl (5-bromo-2-fluorobenzoyl)acetate |
CAS: |
1020058-47-2 |
Synonyms: |
ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate |
IUPAC Name: | ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate |
Description: | Ethyl (5-bromo-2-fluorobenzoyl)acetate (CAS# 1020058-47-2) is a reactant used in the preparation of 4-Oxo-1-aryl-1,4-dihydroquinoline-3-carboxamides as selective negative allosteric modulators of metabotropic glutamate receptor subtype 2. |
Molecular Weight: | 289.10 |
Molecular Formula: | C11H10BrFO3 |
Canonical SMILES: | CCOC(=O)CC(=O)C1=C(C=CC(=C1)Br)F |
InChI: | InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3 |
InChI Key: | XODIHCQWLRSGQI-UHFFFAOYSA-N |
MDL: | MFCD09991886 |
LogP: | 2.72410 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2017237394-A1 | Cinnolin-4-amine compounds and their use in treating cancer | 20160321 |
EP-3433251-A1 | Cinnolin-4-amine compounds and their use in treating cancer | 20160321 |
JP-2019512512-A | Cinnolin-4-amine compounds and their use in cancer treatment | 20160321 |
KR-20180127419-A | Cinnolin-4-amine compounds and uses thereof for treating cancer | 20160321 |
US-2019099421-A1 | Cinnolin-4-amine compounds and their use in treating cancer | 20160321 |
Complexity: | 270 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 287.97973 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 287.97973 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 43.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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