3-Chloro-2-cyanoisonicotinic Acid Methyl Ester - CAS 1168102-35-9
Catalog: |
BB069234 |
Product Name: |
3-Chloro-2-cyanoisonicotinic Acid Methyl Ester |
CAS: |
1168102-35-9 |
Synonyms: |
Methyl 3-chloro-2-cyano-pyridine-4-carboxylate;Methyl 3- chloro- 2- cyano-4- pyridinecarboxylic Acid |
IUPAC Name: | methyl 3-chloro-2-cyanopyridine-4-carboxylate |
Description: | 3-Chloro-2-cyanoisonicotinic Acid Methyl Ester is used as a reagent in the synthesis of 8-anilinoimidazopyridines, which are used as anti-cancer and/or anti-inflammatory agents. |
Molecular Weight: | 196.59 |
Molecular Formula: | C8H5ClN2O2 |
Canonical SMILES: | COC(=O)C1=C(C(=NC=C1)C#N)Cl |
InChI: | InChI=1S/C8H5ClN2O2/c1-13-8(12)5-2-3-11-6(4-10)7(5)9/h2-3H,1H3 |
InChI Key: | MGZDOMRTMXPJMU-UHFFFAOYSA-N |
References: | Price, S., et al. PCT Int. Appl. 73 pp. (2009). |
Complexity: | 248 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.0039551 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.0039551 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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