[4-(ethoxycarbonyl)-3-methoxyphenyl]boronic acid

• ChemBase ID: 32858
• Molecular Formular: C10H13BO5
• Molecular Mass: 224.01822
• Monoisotopic Mass: 224.08560392
• SMILES: c1(cc(c(cc1)C(=O)OCC)OC)B(O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1OC)B(O)O
• InChI: InChI=1S/C10H13BO5/c1-3-16-10(12)8-5-4-7(11(13)14)6-9(8)15-2/h4-6,13-14H,3H2,1-2H3
• InChIKey: KJSHXBOKHSXLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxycarbonyl)-3-methoxyphenyl]boronic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3-methoxyphenylboronic acid
• Synonyms: 4-Ethoxycarbonyl-3-methoxyphenylboronic acid

Database IDs

• MDL Number: MFCD08274475
• PubChem SID: 160996165
• PubChem CID: 46736812

CALCULATED PROPERTIES

• Acid pKa: 8.429662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8766924
• LogD (pH = 7.4): 1.8386205
• Log P: 1.8772
• Molar Refractivity: 53.8406 cm^3
• Polarizability: 22.356258 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false