CAS 269410-24-4|1H-Indole-5-boronic acid, pinacol ester|5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole|5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H -indole|5-(tetramethyl-1,3,2-dioxaborolan...

General Information

Structure

Molecular Formula

C₁₄H₁₈BNO₂

Molecular Mass

243.10922

Exact Mass

243.14305922

Charge

InChI

InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3

InChIKey

FATPQDPUKVVCLT-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccc2c(c1)cc[nH]2

Isomeric Smiles

[nH]1ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

Acid pKa

15.681341

H Acceptors

H Donor

LogD (pH = 5.5)

4.0018

LogD (pH = 7.4)

4.0018

Log P

4.0018

Molar Refractivity

66.7996

Polarizability

29.250767

Polar Surface Area

34.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1H-Indole-5-boronic acid, pinacol ester5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H -indole5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲哚5-Indoleboronic acid pinacol ester5-吲哚硼酸频哪醇酯5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

IUPAC Traditional name

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

IUPAC name

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Names and Identifiers

Registration numbers

PubChem SID

16204008924880953

PubChem CID

2734772

CAS Number

269410-24-4