2-Chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic Acid - CAS 306960-80-5
Catalog: |
BB020688 |
Product Name: |
2-Chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic Acid |
CAS: |
306960-80-5 |
Synonyms: |
2-chloro-6-(trifluoromethyl)-4-pyrimidinecarboxylic acid; 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic acid |
IUPAC Name: | 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic acid |
Description: | 2-Chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic Acid (CAS# 306960-80-5) is a useful intermediate and has potential activity as a NF-κB and AP-1 gene inhibitor. |
Molecular Weight: | 226.54 |
Molecular Formula: | C6H2ClF3N2O2 |
Canonical SMILES: | C1=C(N=C(N=C1C(F)(F)F)Cl)C(=O)O |
InChI: | InChI=1S/C6H2ClF3N2O2/c7-5-11-2(4(13)14)1-3(12-5)6(8,9)10/h1H,(H,13,14) |
InChI Key: | NRCWKOWKCBXOBR-UHFFFAOYSA-N |
LogP: | 1.84700 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021207186-A1 | Cd38 inhibitors | 20200407 |
Complexity: | 236 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 225.9756895 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 225.9756895 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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