4-Bromo-3-hydroxyphenylboronic Acid - CAS 1701448-16-9
Catalog: |
BB070731 |
Product Name: |
4-Bromo-3-hydroxyphenylboronic Acid |
CAS: |
1701448-16-9 |
Synonyms: |
4-bromo-3-hydroxyphenylboronic acid; (4-Bromo-3-hydroxyphenyl)boronic acid |
IUPAC Name: | (4-bromo-3-hydroxyphenyl)boronic acid |
Description: | 4-Bromo-3-hydroxyphenylboronic Acidis a useful research chemical compound used in the preparation of pyrazolo[3,4-d]pyrimidines and other heterocyclic compounds that are inhibitors of both Btk and PI3Kδ for therapy. |
Molecular Weight: | 216.82 |
Molecular Formula: | C6H6BO3Br |
Canonical SMILES: | B(C1=CC(=C(C=C1)Br)O)(O)O |
InChI: | InChI=1S/C6H6BBrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9-11H |
InChI Key: | CJZSBTMJFVLOFA-UHFFFAOYSA-N |
References: | Rai, R., et al.: PCT Int. Appl. WO 2015058084, 300, (2015). |
Complexity: | 133 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 215.95934 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.95934 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 60.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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