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

• ChemBase ID: 812027
• Molecular Formular: C14H20BNO2
• Molecular Mass: 245.1251
• Monoisotopic Mass: 245.15870929
• SMILES: B(O)(O)c1ccc(cc1)C1N(CCCC1)CC=C
• Canonical SMILES: C=CCN1CCCCC1c1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H20BNO2/c1-2-10-16-11-4-3-5-14(16)12-6-8-13(9-7-12)15(17)18/h2,6-9,14,17-18H,1,3-5,10-11H2
• InChIKey: AIZDRAXJTQCPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(prop-2-en-1-yl)piperidin-2-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(prop-2-en-1-yl)piperidin-2-yl]phenylboronic acid
• Synonyms: 4-(1-ALLYL-PIPERIDIN-2-YL)-BENZENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.973076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06363888
• LogD (pH = 7.4): 1.847372
• Log P: 2.4830697
• Molar Refractivity: 70.1211 cm^3
• Polarizability: 28.837639 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%