3-Carboxyphenylboronic Acid - CAS 25487-66-5
Catalog: |
BB018925 |
Product Name: |
3-Carboxyphenylboronic Acid |
CAS: |
25487-66-5 |
Synonyms: |
3-boronobenzoic acid; 3-boronobenzoic acid |
IUPAC Name: | 3-boronobenzoic acid |
Description: | 3-Carboxyphenylboronic acid can be used as a substrate in the preparation of: Biaryl derivatives by reacting with bromoaniline through the Suzuki-Miyaura coupling reaction; Boronic acid-functionalized block copolymer; 1H-Imidazo[1,2-a]quinoxaline derivatives. |
Molecular Weight: | 165.94 |
Molecular Formula: | C7H7O4B |
Canonical SMILES: | B(C1=CC(=CC=C1)C(=O)O)(O)O |
InChI: | InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10) |
InChI Key: | DBVFWZMQJQMJCB-UHFFFAOYSA-N |
Boiling Point: | 434.512 °C at 760 mmHg |
Melting Point: | 243-247 °C (lit.) |
Flash Point: | Not applicable |
Purity: | ≥ 95 % |
Density: | 1.406 g/cm3 |
MDL: | MFCD00036833 |
LogP: | -0.93540 |
GHS Hazard Statement: | H315 (91.67%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22904793 | 20120801 | 3-Carb-oxy-phenyl-boronic acid-theophylline (1/1) | Acta crystallographica. Section E, Structure reports online |
20828158 | 20101014 | Expanding the diversity of allosteric bcr-abl inhibitors | Journal of medicinal chemistry |
19822427 | 20091115 | Inhibitors of bacterial N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) and demonstration of in vitro antimicrobial activity | Bioorganic & medicinal chemistry letters |
19731939 | 20091008 | Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors | Journal of medicinal chemistry |
Complexity: | 171 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.0437389 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.0437389 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 77.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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