[2,4-bis(ethoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 814063
• Molecular Formular: C12H15BO6
• Molecular Mass: 266.0549
• Monoisotopic Mass: 266.0961686
• SMILES: B(O)(O)c1c(cc(cc1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)C(=O)OCC)B(O)O
• InChI: InChI=1S/C12H15BO6/c1-3-18-11(14)8-5-6-10(13(16)17)9(7-8)12(15)19-4-2/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: ZRZDWKGFTZNWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2,4-bis(ethoxycarbonyl)phenylboronic acid
• Synonyms: 2,4-bis(ethoxycarbonyl)phenylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 7.985194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.618589
• LogD (pH = 7.4): 2.520073
• Log P: 2.62
• Molar Refractivity: 64.1513 cm^3
• Polarizability: 26.126854 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%