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

• ChemBase ID: 87792
• Molecular Formular: C20H32BNO4
• Molecular Mass: 361.28338
• Monoisotopic Mass: 361.24243891
• SMILES: O1B(c2ccc(cc2)OCC(O)CN2CCCCC2)OC(C1(C)C)(C)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H32BNO4/c1-19(2)20(3,4)26-21(25-19)16-8-10-18(11-9-16)24-15-17(23)14-22-12-6-5-7-13-22/h8-11,17,23H,5-7,12-15H2,1-4H3
• InChIKey: RFBSFMCUMYXPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(piperidin-1-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol
• Synonyms: 1-(Piperidin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol; 4-(2-Hydroxy-3-piperidin-1-ylpropoxy)benzeneboronic acid, pinacol ester 98%; 1-(Piperidin-1-yl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-2-ol

Database IDs

• CAS Number: 957061-08-4
• MDL Number: MFCD09258654
• PubChem SID: 162074832
• PubChem CID: 44119398

CALCULATED PROPERTIES

• Acid pKa: 14.079122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5164132
• LogD (pH = 7.4): 2.2933135
• Log P: 3.6762
• Molar Refractivity: 98.2999 cm^3
• Polarizability: 40.824577 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%