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

• ChemBase ID: 75692
• Molecular Formular: C10H13BO5
• Molecular Mass: 224.01822
• Monoisotopic Mass: 224.08560392
• SMILES: O=C(c1ccc(c(c1)B(O)O)OC)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)B(O)O)OC
• InChI: InChI=1S/C10H13BO5/c1-3-16-10(12)7-4-5-9(15-2)8(6-7)11(13)14/h4-6,13-14H,3H2,1-2H3
• InChIKey: NNQFBMDJWJUGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)-2-methoxyphenyl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2-methoxyphenylboronic acid
• Synonyms: Ethyl 3-borono-4-methoxybenzoate; 5-(Ethoxycarbonyl)-2-methoxybenzeneboronic acid

Database IDs

• MDL Number: MFCD09800892
• PubChem SID: 162040610
• PubChem CID: 44118614

CALCULATED PROPERTIES

• Acid pKa: 8.245024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8764237
• LogD (pH = 7.4): 1.8194824
• Log P: 1.8772
• Molar Refractivity: 53.8406 cm^3
• Polarizability: 22.354546 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant