[4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)phenyl]boronic acid

• ChemBase ID: 308951
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: C(=O)(N(Cc1ccc(B(O)O)cc1)C)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)CN(C(=O)OC(C)(C)C)C)O
• InChI: InChI=1S/C13H20BNO4/c1-13(2,3)19-12(16)15(4)9-10-5-7-11(8-6-10)14(17)18/h5-8,17-18H,9H2,1-4H3
• InChIKey: GHRFYNCASJLKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)phenyl]boronic acid
• IUPAC Traditional name: 4-{[(tert-butoxycarbonyl)(methyl)amino]methyl}phenylboronic acid
• Synonyms: (4-{[(tert-butoxycarbonyl)(methyl)amino]methyl}phenyl)boronic acid

Database IDs

• CAS Number: 1287753-35-8
• MDL Number: MFCD11506067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2889566
• LogD (pH = 7.4): 2.2702856
• Log P: 2.2892
• Molar Refractivity: 68.8466 cm^3
• Polarizability: 28.32805 Å^3
• Polar Surface Area: 70.0 Å^2