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

• ChemBase ID: 803395
• Molecular Formular: C15H23BN2O4
• Molecular Mass: 306.16512
• Monoisotopic Mass: 306.17508763
• SMILES: B(O)(O)c1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C15H23BN2O4/c1-15(2,3)22-14(19)18-10-8-17(9-11-18)13-6-4-12(5-7-13)16(20)21/h4-7,20-21H,8-11H2,1-3H3
• InChIKey: BXGOBSWUEXKOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 457613-78-4

CALCULATED PROPERTIES

• Acid pKa: 9.083757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4678197
• LogD (pH = 7.4): 2.4591436
• Log P: 2.468
• Molar Refractivity: 80.7826 cm^3
• Polarizability: 32.433178 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%