{4-[(tert-butoxy)carbonyl]-3-methoxyphenyl}boronic acid

• ChemBase ID: 800907
• Molecular Formular: C12H17BO5
• Molecular Mass: 252.07138
• Monoisotopic Mass: 252.11690404
• SMILES: B(O)(O)c1cc(c(cc1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(ccc1C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C12H17BO5/c1-12(2,3)18-11(14)9-6-5-8(13(15)16)7-10(9)17-4/h5-7,15-16H,1-4H3
• InChIKey: WWQUHLOSYBRAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(tert-butoxy)carbonyl]-3-methoxyphenyl}boronic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-3-methoxyphenylboronic acid
• Synonyms: 4-(tert-butoxycarbonyl)-3-methoxyphenylboronic acid

Database IDs

• CAS Number: 669713-95-5

CALCULATED PROPERTIES

• Acid pKa: 8.428374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.367991
• LogD (pH = 7.4): 2.3298109
• Log P: 2.3685
• Molar Refractivity: 62.8976 cm^3
• Polarizability: 26.021456 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%