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

• ChemBase ID: 55554
• Molecular Formular: C12H19BClNO2
• Molecular Mass: 255.54876
• Monoisotopic Mass: 255.11973693
• SMILES: B(c1ccc(CN2CCCCC2)cc1)(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)CN1CCCCC1)O.Cl
• InChI: InChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;/h4-7,15-16H,1-3,8-10H2;1H
• InChIKey: TYCJJRQXPDMXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidin-1-ylmethyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)phenylboronic acid hydrochloride
• Synonyms: [4-(Piperidin-1-ylmethyl)phenyl]boronic acid hydrochloride; [4-(piperidin-1-ylmethyl)phenyl]boranediol hydrochloride

Database IDs

• MDL Number: MFCD18071427
• PubChem SID: 162060317
• PubChem CID: 56773619

CALCULATED PROPERTIES

• Acid pKa: 8.509103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0007932
• LogD (pH = 7.4): 0.7335403
• Log P: 1.5629246
• Molar Refractivity: 61.2882 cm^3
• Polarizability: 25.384445 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%