1-Benzyl-4-pyrazoleboronic Acid Pinacol Ester - CAS 761446-45-1
Catalog: |
BB035505 |
Product Name: |
1-Benzyl-4-pyrazoleboronic Acid Pinacol Ester |
CAS: |
761446-45-1 |
Synonyms: |
1-(phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
IUPAC Name: | 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
Description: | 1-Benzylpyrazole-4-boronic acid pinacol ester can be used: As a model compound in the study of the stability of boronate esters in different alcohols using the LCMS technique; As a substrate in the study of palladium-catalyzed methylation of heteroaryl boronate esters using iodomethane; As a substrate in the preparation of bromodifluoromethylthiolated arenes, applicable in the radiosynthesis of [18F]ArylSCF3 compounds. |
Molecular Weight: | 284.16 |
Molecular Formula: | C16H21N2O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=CC=C3 |
InChI: | InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3 |
InChI Key: | ZVPORPUUZXIPEF-UHFFFAOYSA-N |
Boiling Point: | 427.9 °C at 760 mmHg |
Melting Point: | 86-90 °C (lit.) |
Flash Point: | Not applicable |
Purity: | 95 % |
Density: | 1.07 g/cm3 |
MDL: | MFCD03789252 |
LogP: | 2.23060 |
GHS Hazard Statement: | H302 (20%): 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 |
US-2020308163-A1 | Compounds and compositions as modulators of tlr signaling | 20190326 |
US-2020223827-A1 | 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same | 20181214 |
CN-113330001-A | 3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same | 20181214 |
KR-20210092312-A | 3,3-difluoroallylamine or salts thereof and pharmaceutical compositions comprising the same | 20181214 |
WO-2020115481-A1 | Map4k4 inhibitors | 20181205 |
Complexity: | 353 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.1696081 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.1696081 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 36.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
Online Inquiry
Customer Support
Customer Centered
Related Functional Groups
Boronic Acids and Esters
Customers Also Viewed
INDUSTRY LEADERS TRUST OUR PRODUCTS