CAS 957061-08-4|1-(piperidin-1-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol|1-(Piperidin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol|1-(piperidin...

General Information

Structure

Molecular Formula

C₂₀H₃₂BNO₄

Molecular Mass

361.28338

Exact Mass

361.24243891

Charge

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

Canonic Smiles

OC(CN1CCCCC1)COc1ccc(cc1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O1B(c2ccc(cc2)OCC(O)CN2CCCCC2)OC(C1(C)C)(C)C

Calculated Properties

JChem

Acid pKa

14.079122

H Acceptors

H Donor

LogD (pH = 5.5)

0.5164132

LogD (pH = 7.4)

2.2933135

Log P

3.6762

Molar Refractivity

98.2999

Polarizability

40.824577

Polar Surface Area

51.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(Piperidin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol4-(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

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

162074832

CAS Number

957061-08-4

PubChem CID

44119398