(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)boronic acid

• ChemBase ID: 803092
• Molecular Formular: C12H16BNO2
• Molecular Mass: 217.07194
• Monoisotopic Mass: 217.12740916
• SMILES: B(O)(O)C1=CCN(CC1)Cc1ccccc1
• Canonical SMILES: OB(C1=CCN(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C12H16BNO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-6,15-16H,7-10H2
• InChIKey: NGKRHLZAHRCHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)boronic acid
• IUPAC Traditional name: 1-benzyl-3,6-dihydro-2H-pyridin-4-ylboronic acid
• Synonyms: (1-BENZYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.76518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9703663
• LogD (pH = 7.4): 0.7867999
• Log P: 1.3824
• Molar Refractivity: 62.1622 cm^3
• Polarizability: 25.16734 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%