[5-(ethoxycarbonyl)-2-hydroxyphenyl]boronic acid

• ChemBase ID: 802101
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: B(O)(O)c1c(ccc(c1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)B(O)O)O
• InChI: InChI=1S/C9H11BO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11,13-14H,2H2,1H3
• InChIKey: UTQHKDGRKXDPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)-2-hydroxyphenyl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2-hydroxyphenylboronic acid
• Synonyms: [5-(ETHOXYCARBONYL)-2-HYDROXYPHENYL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.197957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8446347
• LogD (pH = 7.4): 1.7813085
• Log P: 1.8455
• Molar Refractivity: 49.3583 cm^3
• Polarizability: 20.45678 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%