[4-(piperidin-1-yl)phenyl]boronic acid hydrochloride

• ChemBase ID: 813332
• Molecular Formular: C11H17BClNO2
• Molecular Mass: 241.52218
• Monoisotopic Mass: 241.10408687
• SMILES: Cl.B(O)(O)c1ccc(cc1)N1CCCCC1
• Canonical SMILES: OB(c1ccc(cc1)N1CCCCC1)O.Cl
• InChI: InChI=1S/C11H16BNO2.ClH/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13;/h4-7,14-15H,1-3,8-9H2;1H
• InChIKey: XJTAVEWPXXNWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidin-1-yl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(piperidin-1-yl)phenylboronic acid hydrochloride
• Synonyms: 4-(PIPERIDINO)PHENYLBORONIC ACID HCL

Database IDs

• CAS Number: 229009-42-1

CALCULATED PROPERTIES

• Acid pKa: 9.085862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6168365
• LogD (pH = 7.4): 2.6171663
• Log P: 2.6261
• Molar Refractivity: 57.1741 cm^3
• Polarizability: 23.150936 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%