1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 815335
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(22)20-11-9-15(21)10-12-20/h5-8,15,21H,9-12H2,1-4H3
• InChIKey: UUNBOIYXDIBZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol
• Synonyms: (4-hydroxypiperidin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone

Database IDs

• CAS Number: 1100094-82-3

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2984
• LogD (pH = 7.4): 2.2984
• Log P: 2.2984
• Molar Refractivity: 88.3092 cm^3
• Polarizability: 35.93286 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%