[2-methoxy-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 75695
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: O=C(c1ccc(c(c1)B(O)O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)B(O)O)OC
• InChI: InChI=1S/C9H11BO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5,12-13H,1-2H3
• InChIKey: YMNSQEWMBIZWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: Methyl 3-borono-4-methoxybenzoate; 2-Methoxy-5-(methoxycarbonyl)benzeneboronic acid

Database IDs

• CAS Number: 221006-63-9
• MDL Number: MFCD09800877
• PubChem SID: 162040613
• PubChem CID: 9837205

CALCULATED PROPERTIES

• Acid pKa: 8.245169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.533924
• LogD (pH = 7.4): 1.4770005
• Log P: 1.5347
• Molar Refractivity: 49.092 cm^3
• Polarizability: 20.525105 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant