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

• ChemBase ID: 290283
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: CN(c1cc(B(O)O)ccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1cccc(c1)B(O)O)C)OC(C)(C)C
• InChI: InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14(4)10-7-5-6-9(8-10)13(16)17/h5-8,16-17H,1-4H3
• InChIKey: QFRSVPDEEDBLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl](methyl)amino}phenyl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)(methyl)amino]phenylboronic acid
• Synonyms: (3-((tert-Butoxycarbonyl)(methyl)amino)phenyl)boronic acid

Database IDs

• CAS Number: 887831-90-5
• PubChem SID: 180675814
• PubChem CID: 54758864

CALCULATED PROPERTIES

• Acid pKa: 8.66612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1940055
• LogD (pH = 7.4): 2.1715047
• Log P: 2.1943
• Molar Refractivity: 64.0116 cm^3
• Polarizability: 26.479704 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%