{4-[3-(piperidin-1-yl)propoxy]phenyl}boronic acid

• ChemBase ID: 271660
• Molecular Formular: C14H22BNO3
• Molecular Mass: 263.14038
• Monoisotopic Mass: 263.16927397
• SMILES: B(c1ccc(cc1)OCCCN1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCCN1CCCCC1)O
• InChI: InChI=1S/C14H22BNO3/c17-15(18)13-5-7-14(8-6-13)19-12-4-11-16-9-2-1-3-10-16/h5-8,17-18H,1-4,9-12H2
• InChIKey: WXZPCHIROFGLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(piperidin-1-yl)propoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[3-(piperidin-1-yl)propoxy]phenylboronic acid
• Synonyms: {4-[3-(piperidin-1-yl)propoxy]phenyl}boranediol

Database IDs

• MDL Number: MFCD17977156
• PubChem SID: 164327570
• PubChem CID: 50990449

CALCULATED PROPERTIES

• Acid pKa: 8.671797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.311123
• LogD (pH = 7.4): 0.3296093
• Log P: 1.3544192
• Molar Refractivity: 72.0932 cm^3
• Polarizability: 29.739286 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%