Ethyl 5-Nitrobenzofuran-2-carboxylate - CAS 69604-00-8
Catalog: |
BB033889 |
Product Name: |
Ethyl 5-Nitrobenzofuran-2-carboxylate |
CAS: |
69604-00-8 |
Synonyms: |
5-nitro-2-benzofurancarboxylic acid ethyl ester; ethyl 5-nitro-1-benzofuran-2-carboxylate |
IUPAC Name: | ethyl 5-nitro-1-benzofuran-2-carboxylate |
Description: | Deriatives of benzofuran-2-carboxylic acid are known for exhibiting various pharmacological activities such as selective adenosine A2A receptor antagonists, anti-inflammatory agents and local anaesthetics. Benzofuran-2-carboxylic acids bearing benzoyl nitrogen such as Ethyl 5-Nitrobenzofuran-2-carboxylate, are used as DNA-binding groups, where the these structural subunits mimic natural antitumor agents such as duocarmycin and netropsin. |
Molecular Weight: | 235.19 |
Molecular Formula: | C11H9NO5 |
Canonical SMILES: | CCOC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-] |
InChI: | InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3 |
InChI Key: | ATHBGWVHAWGMAL-UHFFFAOYSA-N |
Boiling Point: | 359.7 ℃ at 760 mmHg |
Density: | 1.362 g/cm3 |
MDL: | MFCD00275272 |
LogP: | 3.04090 |
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 |
WO-2021053555-A1 | Glue degraders and methods of use thereof | 20190916 |
WO-2019133652-A1 | Benzodiazepine derivatives | 20171228 |
EP-3732178-A1 | Benzodiazepine derivatives | 20171228 |
US-2020397914-A1 | Benzodiazepine derivatives | 20171228 |
CN-107540646-B | Synthesis method of vilazodone intermediate | 20170829 |
Complexity: | 314 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.04807239 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.04807239 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 85.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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