{3-[2-(piperidin-1-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 276768
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1cc(OCCN2CCCCC2)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)OCCN1CCCCC1)O
• InChI: InChI=1S/C13H20BNO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11,16-17H,1-3,7-10H2
• InChIKey: RVGXCTOOQRWXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(piperidin-1-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[2-(piperidin-1-yl)ethoxy]phenylboronic acid
• Synonyms: {3-[2-(piperidin-1-yl)ethoxy]phenyl}boranediol

Database IDs

• MDL Number: MFCD11540656
• PubChem SID: 164332678
• PubChem CID: 43327888

CALCULATED PROPERTIES

• Acid pKa: 8.391701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0394969
• LogD (pH = 7.4): 0.72147155
• Log P: 1.4044913
• Molar Refractivity: 67.2278 cm^3
• Polarizability: 27.897007 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%