CAS 138500-87-5|2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl]-1H-isoindole-1,3(2H)-dione|2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione|4-(...

General Information

Structure

Molecular Formula

C₂₁H₂₂BNO₄

Molecular Mass

363.21468

Exact Mass

363.16418859

Charge

InChI

InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-11-9-14(10-12-15)13-23-18(24)16-7-5-6-8-17(16)19(23)25/h5-12H,13H2,1-4H3

InChIKey

ZLSIUDAKDAXZRV-UHFFFAOYSA-N

Canonic Smiles

O=C1N(Cc2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2

Isomeric Smiles

C1(=O)N(C(=O)c2c1cccc2)Cc1ccc(B2OC(C(O2)(C)C)(C)C)cc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.2565

LogD (pH = 7.4)

4.2565

Log P

4.2565

Molar Refractivity

98.4792

Polarizability

39.228764

Polar Surface Area

55.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl]-1H-isoindole-1,3(2H)-dione4-(Phthalimidomethyl)benzeneboronic acid, pinacol ester 98%N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]phthalimide4-(N-Phthalimidomethyl)benzeneboronic acid pinacol ester4-(N-邻苯二甲酰亚胺甲基)苯硼酸频哪酯(4-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER

IUPAC name

2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC Traditional name

2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}isoindole-1,3-dione

Names and Identifiers

Registration numbers

MDL Number

MFCD02179489

CAS Number

138500-87-5

PubChem CID

2773565