3-Methoxycarbonylphenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C14H19O4B
Molecular Weight
262.11
Description
3-Methoxycarbonylphenylboronic Acid Pinacol Ester (CAS# 480425-35-2) is used in the preparation of non-noviosylated coumermycin A1 analogs targeting heat shock protein 90 dimer with dimeric inhibitors.
Synonyms
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester; methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Name
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h6-9H,1-5H3
InChI Key
JBJGSVBGUBATNH-UHFFFAOYSA-N
Boiling Point
364.3 °C at 760 mmHg
Melting Point
91-95 °C (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.08 g/cm3
LogP
1.77240
Safety Information
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
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
262.1376392 g/mol
Monoisotopic Mass
262.1376392 g/mol
Topological Polar Surface Area
44.8Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
337
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| WO-2021221445-A1 | Compound as ubr box domain ligand | 2020-04-27 |
| WO-2021203007-A1 | Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin | 2020-04-03 |
| WO-2021066559-A1 | N-(1h-imidazol-2-yl)benzamide compound and pharmaceutical composition comprising the same as active ingredient | 2019-10-02 |
| US-2020361939-A1 | Modulators of alpha-1 antitrypsin | 2019-05-14 |
| WO-2020247160-A1 | Condensed tryciclic pyrroles as alpha-1 antitrypsin modulators | 2019-05-14 |
| AU-2020286424-A1 | Condensed tricyclic pyrroles as alpha-1 antitrypsin Modulators | 2019-05-14 |
| CN-114096542-A | Condensed tricyclic pyrroles as alpha-1 antitrypsin modulators | 2019-05-14 |
| WO-2020210366-A1 | Condensed azines for ep300 or cbp modulation and indications therefor | 2019-04-09 |
| US-2021315872-A1 | COMPOUNDS AND METHODS FOR EP300 or CBP MODULATION AND INDICATIONS THEREFOR | 2019-04-09 |
| AU-2020271836-A1 | Condensed azines for EP300 or CBP modulation and indications therefor | 2019-04-09 |
