{2-[(tert-butoxy)carbonyl]-5-methoxyphenyl}boronic acid

• ChemBase ID: 813573
• Molecular Formular: C12H17BO5
• Molecular Mass: 252.07138
• Monoisotopic Mass: 252.11690404
• SMILES: B(O)(O)c1c(ccc(c1)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)B(O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17BO5/c1-12(2,3)18-11(14)9-6-5-8(17-4)7-10(9)13(15)16/h5-7,15-16H,1-4H3
• InChIKey: CTIOQISLJFDJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(tert-butoxy)carbonyl]-5-methoxyphenyl}boronic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-5-methoxyphenylboronic acid
• Synonyms: [2-(TERT-BUTOXYCARBONYL)-5-METHOXYPHENYL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.097048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.367409
• LogD (pH = 7.4): 2.2893567
• Log P: 2.3685
• Molar Refractivity: 62.8976 cm^3
• Polarizability: 26.02043 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%