CAS 1040377-08-9|2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol|1-(2-Hydroxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester|2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-...

General Information

Structure

Molecular Formula

C₁₁H₁₉BN₂O₃

Molecular Mass

238.09116

Exact Mass

238.14887288

Charge

InChI

InChI=1S/C11H19BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7-8,15H,5-6H2,1-4H3

InChIKey

QEHDAUWYRNEWBF-UHFFFAOYSA-N

Canonic Smiles

OCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(c2cn(CCO)nc2)OC(C)(C)C(O1)(C)C

Calculated Properties

JChem

Acid pKa

15.3864155

H Acceptors

H Donor

LogD (pH = 5.5)

1.4311695

LogD (pH = 7.4)

1.4311997

Log P

1.4312

Molar Refractivity

70.9088

Polarizability

25.055117

Polar Surface Area

56.51

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol

Synonyms

1-(2-Hydroxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester1-Hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethane2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanol

IUPAC Traditional name

2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol

Names and Identifiers

Registration numbers

CAS Number

1040377-08-9

PubChem CID

45788855

PubChem SID

162076416

Registration numbers

Properties