4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester - CAS 1227068-84-9
Catalog: |
BB005464 |
Product Name: |
4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester |
CAS: |
1227068-84-9 |
Synonyms: |
2-(4,4-difluoro-1-cyclohexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
IUPAC Name: | 2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
Description: | 4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester (CAS# 1227068-84-9) is used as a reagent in the preparation of 4-(cycloalkanyloxy)benzenesulfonamide derivatives as inhibitors of voltage-gated sodium channel for prevention and treatment of pains. |
Molecular Weight: | 244.09 |
Molecular Formula: | C12H19F2O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)(F)F |
InChI: | InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3 |
InChI Key: | WSLRIJFIFPFAFB-UHFFFAOYSA-N |
MDL: | MFCD11617924 |
LogP: | 3.36340 |
GHS Hazard Statement: | H302 (100%): 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 |
WO-2021185298-A1 | Egfr tyrosine kinase inhibitor and use thereof | 20200318 |
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Complexity: | 334 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 244.1446163 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 244.1446163 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 18.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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