2-((2-Ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl)thio)acetic acid - CAS 1018166-25-0
Catalog: |
BB052808 |
Product Name: |
2-((2-Ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl)thio)acetic acid |
CAS: |
1018166-25-0 |
Synonyms: |
2-((2-Ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl)thio)aceticacid |
IUPAC Name: | 2-[2-ethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]sulfanylacetic acid |
Molecular Weight: | 305.28 |
Molecular Formula: | C11H10F3N3O2S |
Canonical SMILES: | CCN1C=C2C(=CC(=NC2=N1)SCC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C11H10F3N3O2S/c1-2-17-4-6-7(11(12,13)14)3-8(15-10(6)16-17)20-5-9(18)19/h3-4H,2,5H2,1H3,(H,18,19) |
InChI Key: | BPCOOQITFXZUMM-UHFFFAOYSA-N |
Boiling Point: | 471.7±45.0 °C at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 369 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 305.04458223 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 305.04458223 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 93.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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