[3-(piperidin-1-ylmethyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 55553
• Molecular Formular: C12H19BClNO2
• Molecular Mass: 255.54876
• Monoisotopic Mass: 255.11973693
• SMILES: B(c1cc(CN2CCCCC2)ccc1)(O)O.Cl
• Canonical SMILES: OB(c1cccc(c1)CN1CCCCC1)O.Cl
• InChI: InChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14;/h4-6,9,15-16H,1-3,7-8,10H2;1H
• InChIKey: CYTHVUIHUCIBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidin-1-ylmethyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)phenylboronic acid hydrochloride
• Synonyms: [3-(Piperidin-1-ylmethyl)phenyl]boronic acid hydrochloride

Database IDs

• MDL Number: MFCD10699627
• PubChem SID: 162060316
• PubChem CID: 46738812

CALCULATED PROPERTIES

• Acid pKa: 8.914478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61700934
• LogD (pH = 7.4): 1.1729492
• Log P: 1.6928126
• Molar Refractivity: 61.2882 cm^3
• Polarizability: 25.384497 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false