(3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}phenyl)boronic acid

• ChemBase ID: 803396
• Molecular Formular: C15H23BN2O4
• Molecular Mass: 306.16512
• Monoisotopic Mass: 306.17508763
• SMILES: B(O)(O)c1cc(ccc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C15H23BN2O4/c1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21/h4-6,11,20-21H,7-10H2,1-3H3
• InChIKey: JBOOIEDHOGPRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}phenyl)boronic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]phenylboronic acid
• Synonyms: (3-[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]PHENYL)BORONIC ACID

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4502692
• Log P: 2.468
• Molar Refractivity: 80.7826 cm^3
• Polarizability: 32.433674 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.777851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4675703

PROPERTIES

Product Information

• Purity: 98%