1-Boc-4-pyrazoleboronic Acid Pinacol Ester - CAS 552846-17-0
Catalog: |
BB028983 |
Product Name: |
1-Boc-4-pyrazoleboronic Acid Pinacol Ester |
CAS: |
552846-17-0 |
Synonyms: |
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyrazolecarboxylic acid tert-butyl ester; tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate |
IUPAC Name: | tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate |
Description: | 1-Boc-4-pyrazoleboronic Acid Pinacol Ester (CAS# 552846-17-0) is used as a reagent in the synthesis of several inhibitors including thieno[3,2-c]pyridin-4-amines which are a novel series of Bruton's tyrosine kinase (BTK) inhibitors which can be used in drug design. |
Molecular Weight: | 294.15 |
Molecular Formula: | C14H23N2O4B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(=O)OC(C)(C)C |
InChI: | InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3 |
InChI Key: | IPISOFJLWYBCAV-UHFFFAOYSA-N |
Boiling Point: | 387.895 ℃ at 760 mmHg |
Density: | 1.097 g/cm3 |
MDL: | MFCD05663873 |
LogP: | 1.96550 |
GHS Hazard Statement: | H302 (42.86%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111808079-A | Indole ASK1 small molecule inhibitor and preparation method and application thereof | 20200805 |
CN-112010860-A | Benzyloxypyrazolopyrimidine compounds, pharmaceutical compositions and uses thereof | 20200805 |
CN-111704617-A | Small molecule compound | 20200615 |
WO-2021183439-A1 | Substituted furo[3,2-d]pyrimidines and uses thereof | 20200309 |
US-2021253556-A1 | Inhibitors of ectonucleotide pyrophosphatase/phosphodiesterase 1 (enpp1) and methods of use thereof | 20200204 |
Complexity: | 404 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 294.1750874 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 294.1750874 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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