CAS 747413-21-4|1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine|1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine|4-(4-Methylpiperazin-1-yl)phenylboronic acid...

General Information

Structure

Molecular Formula

C₁₇H₂₇BN₂O₂

Molecular Mass

302.21948

Exact Mass

302.21655851

Charge

InChI

InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3

InChIKey

RDFJBDMCBVSCFI-UHFFFAOYSA-N

Canonic Smiles

CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(c2ccc(cc2)N2CCN(CC2)C)OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.7006978

LogD (pH = 7.4)

3.4382617

Log P

3.9661

Molar Refractivity

86.1918

Polarizability

35.153923

Polar Surface Area

24.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

IUPAC Traditional name

1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

Synonyms

4-(4-Methylpiperazin-1-yl)phenylboronic acid, pinacol ester4-(4-甲基-1-哌嗪基)苯硼酸频哪醇酯4-(4-Methyl-1-piperazinyl)benzeneboronic acid pinacol ester1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine4-(4-METHYLPIPERAZIN-1-YL)PHENYLBORONIC ACID PINACOL ESTER4-(4-Methylpiperazin-1-yl)benzeneboronic acid, pinacol ester2-[4-(4-Methylpiperazin-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

PubChem SID

MDL Number

Registration numbers

Properties