CAS 380481-66-3|4-Tolylboronic acid neopentylglycol cyclic ester|5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane|5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane|p-Tolylboronic acid neopentyl...

General Information

Structure

Molecular Formula

C₁₂H₁₇BO₂

Molecular Mass

204.07318

Exact Mass

204.13216018

Charge

InChI

InChI=1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3

InChIKey

ZSPBWRPQSPRISS-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)B1OCC(CO1)(C)C

Isomeric Smiles

B1(c2ccc(cc2)C)OCC(CO1)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.545

LogD (pH = 7.4)

4.545

Log P

4.545

Molar Refractivity

56.265

Polarizability

23.93572

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-Tolylboronic acid neopentylglycol cyclic esterp-Tolylboronic acid neopentyl glycol ester2-(p-Tolyl)-5,5-dimethyl-1,3,2-dioxaborinane4-甲基苯硼酸新戊基二醇酯4-Methylbenzeneboronic acid neopentyl glycol ester5,5-DiMethyl-2-(p-tolyl)-1,3,2-dioxaborinane

IUPAC name

5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane

IUPAC Traditional name

5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane

Names and Identifiers

Registration numbers

CAS Number

380481-66-3

PubChem SID

162042042

PubChem CID

23005406