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

• ChemBase ID: 290714
• Molecular Formular: C16H25BN2O4
• Molecular Mass: 320.1917
• Monoisotopic Mass: 320.19073769
• SMILES: O=C(N1CCN(Cc2ccc(B(O)O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C16H25BN2O4/c1-16(2,3)23-15(20)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)17(21)22/h4-7,21-22H,8-12H2,1-3H3
• InChIKey: MFIQWUMSXLZAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)phenyl]boronic acid
• IUPAC Traditional name: 4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}phenylboronic acid
• Synonyms: (4-((4-(tert-Butoxycarbonyl)piperazin-1-yl)methyl)phenyl)boronic acid

Database IDs

• CAS Number: 1190095-10-3
• PubChem SID: 180676245
• PubChem CID: 42609724

CALCULATED PROPERTIES

• Acid pKa: 8.751633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0613506
• LogD (pH = 7.4): 2.0215328
• Log P: 2.0905
• Molar Refractivity: 84.8967 cm^3
• Polarizability: 34.64837 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%