{4-[2-(piperidin-1-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 115209
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1ccc(cc1)OCCN1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCN1CCCCC1)O
• InChI: InChI=1S/C13H20BNO3/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15/h4-7,16-17H,1-3,8-11H2
• InChIKey: BSKNUDYIGGHKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(piperidin-1-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]phenylboronic acid
• Synonyms: [4-(2-Piperidin-1-ylethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD09743123
• PubChem SID: 162101233
• PubChem CID: 43327866

CALCULATED PROPERTIES

• Acid pKa: 9.110962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0371789
• LogD (pH = 7.4): 0.7330879
• Log P: 1.5427611
• Molar Refractivity: 67.2278 cm^3
• Polarizability: 27.89662 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.728

Product Information

• Purity: 95+%