3-Ethoxyphenylboronic Acid - CAS 90555-66-1
Catalog: |
BB039881 |
Product Name: |
3-Ethoxyphenylboronic Acid |
CAS: |
90555-66-1 |
Synonyms: |
(3-ethoxyphenyl)boronic acid; (3-ethoxyphenyl)boronic acid |
IUPAC Name: | (3-ethoxyphenyl)boronic acid |
Description: | Reactant involved in: Cyanation for synthesis of aromatic and vinyl nitriles; Microwave-assisted palladium-catalyzed arylation of resin supported pyrazinones; Copper-mediated N- and O-arylations. Reactant involved in synthesis of biologically active molecules including: Amino derivatives of indole for use as isoprenylcysteine carboxyl methyltransferase inhibitors; 5-Arylindazole glucocorticoid receptor agonists and antagonists; 1,5-Diaryl-1,2,4-triazoles as cis-restricted combretastatin analogs. |
Molecular Weight: | 165.98 |
Molecular Formula: | C8H11O3B |
Canonical SMILES: | B(C1=CC(=CC=C1)OCC)(O)O |
InChI: | InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3 |
InChI Key: | CHCWUTJYLUBETR-UHFFFAOYSA-N |
Boiling Point: | 328.3 °C at 760 mmHg |
Melting Point: | 139-146 °C (lit.) |
Flash Point: | Not applicable |
Density: | 1.13 g/cm3 |
MDL: | MFCD00274219 |
LogP: | -0.23490 |
GHS Hazard Statement: | H302 (14.29%): 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 |
US-2021214366-A1 | Bicyclic heterocycles as fgfr inhibitors | 20200115 |
WO-2021146424-A1 | Bicyclic heterocycles as fgfr inhibitors | 20200115 |
WO-2021133831-A1 | Compositions for use for the inhibition of dihydroorotate dehydrogenase | 20191226 |
WO-2021133833-A1 | Compositions for use in the inhibition of dihydroorotate dehydrogenase | 20191226 |
WO-2021134042-A1 | Methods and compositions for inhibition of dihydroorotate dehydrogenase | 20191226 |
Complexity: | 130 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.0801244 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.0801244 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 49.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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