3,5-Dimethylpyrazole-4-boronic Acid Pinacol Ester - CAS 857530-80-4
Catalog: |
BB037714 |
Product Name: |
3,5-Dimethylpyrazole-4-boronic Acid Pinacol Ester |
CAS: |
857530-80-4 |
Synonyms: |
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
IUPAC Name: | 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
Description: | 3,5-Dimethylpyrazole-4-boronic acid pinacol ester can be used: To synthesize 9H-pyrimido[4,5-b]indole and aryl-benzimidazole based BET bromodomain and extra terminal (BET) protein inhibitors; To prepare naphthalimide based photo-exchangeable photochromic fluorescent molecules; As a reactant to develop DNA-encoded chemical libraries by palladium-catalyzed Suzuki coupling reaction with DNA-linked aryl halides. |
Molecular Weight: | 222.09 |
Molecular Formula: | C11H19N2O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2C)C |
InChI: | InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14) |
InChI Key: | GNUDAJTUCJEBEI-UHFFFAOYSA-N |
Boiling Point: | 364.5 °C at 760 mmHg |
Melting Point: | 163-168 °C (lit.) |
Purity: | 97 % |
Density: | 1.05 g/cm3 |
LogP: | 1.32570 |
GHS Hazard Statement: | H302 (50%): 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 |
CN-113121528-A | Multi-target inhibition compound, composition, functional molecule and application thereof | 20200115 |
CN-112047938-A | 2,4, 6-trisubstituted pyrimidine compounds as ATR kinase inhibitors | 20190606 |
WO-2020244613-A1 | 2, 4, 6-tri-substituted pyrimidine compound as atr kinase inhibitor | 20190606 |
WO-2020245297-A1 | Pyrrole derivatives as acc inhibitors | 20190606 |
WO-2020247475-A1 | Imidazo[1,2-c]pyrimidine derivatives as prc2 inhibitors for treating cancer | 20190605 |
Complexity: | 267 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.1539580 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.1539580 |
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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