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

• ChemBase ID: 290702
• Molecular Formular: C17H20BNO4
• Molecular Mass: 313.156
• Monoisotopic Mass: 313.14853853
• SMILES: O=C(N(c1ccc(B(O)O)cc1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)N(c1ccccc1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C17H20BNO4/c1-17(2,3)23-16(20)19(14-7-5-4-6-8-14)15-11-9-13(10-12-15)18(21)22/h4-12,21-22H,1-3H3
• InChIKey: WLWUPRJBSHHRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150114-67-2
• PubChem SID: 180676233
• PubChem CID: 46739506

CALCULATED PROPERTIES

• Acid pKa: 8.703861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.87573
• LogD (pH = 7.4): 3.855057
• Log P: 3.876
• Molar Refractivity: 83.7892 cm^3
• Polarizability: 34.201046 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%