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

• ChemBase ID: 810345
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: B(O)(O)c1ccc(cc1)CN1CCCCC1
• Canonical SMILES: OB(c1ccc(cc1)CN1CCCCC1)O
• InChI: InChI=1S/C12H18BNO2/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
• InChIKey: JCTKDFLQUWSRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(piperidin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)phenylboronic acid
• Synonyms: [4-(PIPERIDIN-1-YLMETHYL)PHENYL]BORANEDIOL

Database IDs

• CAS Number: 1200434-84-9

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

Product Information

• Purity: 98%