CAS 1198094-97-1|3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine|3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine|3...

General Information

Structure

Molecular Formula

C₁₄H₁₆BF₃N₂O₂

Molecular Mass

312.0952496

Exact Mass

312.12569282

Charge

InChI

InChI=1S/C14H16BF3N2O2/c1-12(2)13(3,4)22-15(21-12)10-7-20-11-9(10)5-8(6-19-11)14(16,17)18/h5-7H,1-4H3,(H,19,20)

InChIKey

ZHMRWVDGJNATPM-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(cn2)C(F)(F)F

Isomeric Smiles

c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)C(F)(F)F

Calculated Properties

JChem

Acid pKa

12.20237

H Acceptors

H Donor

LogD (pH = 5.5)

4.0021887

LogD (pH = 7.4)

4.0025883

Log P

4.0026

Molar Refractivity

70.569

Polarizability

28.720335

Polar Surface Area

47.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

IUPAC name

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

IUPAC Traditional name

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Product Information

Empirical Formula (Hill Notation)

C14H16BF3N2O2

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

ADE001016

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties