5-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic Ethyl Ester - CAS 1370587-22-6
Catalog: |
BB055594 |
Product Name: |
5-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic Ethyl Ester |
CAS: |
1370587-22-6 |
Synonyms: |
5-Chloro-4-(trifluoromethyl)-pyridine-2-carboxylate |
IUPAC Name: | ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate |
Description: | 5-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic Ethyl Ester is an ester of 5-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic Acid (C421715) which is used as a model substrate for regioexhaustive functionalization. |
Molecular Weight: | 253.61 |
Molecular Formula: | C9H7ClF3NO2 |
Canonical SMILES: | CCOC(=O)C1=NC=C(C(=C1)C(F)(F)F)Cl |
InChI: | InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7/h3-4H,2H2,1H3 |
InChI Key: | QGRRMWWTQIZVMW-UHFFFAOYSA-N |
References: | Cottet, F., et al. Euro. J. Org. Chem., 18, 3793 (2004). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3080122-A1 | Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology | 20131211 |
EP-3080122-B1 | Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology | 20131211 |
EP-3444251-A1 | Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology | 20131211 |
ES-2713196-T3 | Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology | 20131211 |
US-10280169-B2 | Biaryl bruton's tyrosine kinase inhibitors | 20131211 |
US-2016318935-A1 | Biaryl bruton's tyrosine kinase inhibitors | 20131211 |
WO-2015089327-A1 | Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology | 20131211 |
Complexity: | 260 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 253.0117406 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 253.0117406 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 39.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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