4-Pyrazoleboronic Acid Pinacol Ester - CAS 269410-08-4
Catalog: |
BB019417 |
Product Name: |
4-Pyrazoleboronic Acid Pinacol Ester |
CAS: |
269410-08-4 |
Synonyms: |
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
IUPAC Name: | 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
Description: | Reagent used for: Suzuki-Miyaura cross-couplings ; Ruthenium-catalyzed asymmetric hydrogenation Reagent used in preparation of inhibitors of many highly significant therapeutic enzymes and kinases containing the privileged scaffold pyrazole, including; VEGF ; Aurora; Rho (ROCK); Janus Kinase 2 (JAK) ; c-MET ; ALK ; S-nitrosoglutathione reductase ; CDC7 ; Acetyl-CoA carboxylase ; Prosurvival Bcl-2 protein ; Viral RNA-Dependent RNA polymerase ; Long Chain Fatty Acid Elongase 6; PI3 ; AKT ; Chk1 ; Protein Kinase B. |
Molecular Weight: | 194.04 |
Molecular Formula: | C9H15N2O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CNN=C2 |
InChI: | InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3,(H,11,12) |
InChI Key: | TVOJIBGZFYMWDT-UHFFFAOYSA-N |
Boiling Point: | 335.4 ℃ at 760 mmHg |
Melting Point: | 142-146 ℃ (lit.) |
Purity: | 97 % |
Density: | 1.09 g/cm3 |
MDL: | MFCD03453063 |
LogP: | 0.70890 |
GHS Hazard Statement: | H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113480546-A | Preparation of Baricitinib and derivatives thereof | 20210730 |
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Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.1226579 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.1226579 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 47.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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