CAS 380430-66-0|2-[(Phthalimid-1-yl)methyl]benzeneboronic acid, pinacol ester|2-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione|2-{[2-(tetramethyl-1,3,2-di...

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)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3

InChIKey

HXXPHCDZEYKJQR-UHFFFAOYSA-N

Canonic Smiles

O=C1N(Cc2ccccc2B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2

Isomeric Smiles

B1(c2c(cccc2)CN2C(=O)c3c(cccc3)C2=O)OC(C(O1)(C)C)(C)C

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

39.22914

Polar Surface Area

55.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2-[(Phthalimid-1-yl)methyl]benzeneboronic acid, pinacol ester2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]benzeneboronic acid, pinacol esterN-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]phthalamide2-(N-Phthalimidomethyl)benzeneboronic acid pinacol ester2-(N-邻苯二甲酰亚胺甲基)苯硼酸频哪酯(2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID