3-Chloro-5-fluoroisonicotinic Acid - CAS 514798-03-9
Catalog: |
BB068824 |
Product Name: |
3-Chloro-5-fluoroisonicotinic Acid |
CAS: |
514798-03-9 |
Synonyms: |
3-Chloro-5-fluoro-4-pyridinecarboxylic Acid; 3-Chloro-5-fluoroisonicotinic Acid; 3-Chloro-5-fluoropyridine-4-carboxylic Acid |
IUPAC Name: | 3-chloro-5-fluoropyridine-4-carboxylic acid |
Description: | 3-Chloro-5-fluoroisonicotinic Acid is used in preparation of Oxodihydropyridopyrimidine derivatives for use as eIF4E inhibitors. |
Molecular Weight: | 175.54 |
Molecular Formula: | C6H3NO2FCl |
Canonical SMILES: | C1=C(C(=C(C=N1)Cl)C(=O)O)F |
InChI: | InChI=1S/C6H3ClFNO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11) |
InChI Key: | APKYTXKVPCYUOG-UHFFFAOYSA-N |
References: | Sprengeler, Paul A., et al. PCT Int. Appl., (2021). |
Complexity: | 167 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.9836342 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.9836342 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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