N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide|N-(2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide|N-[2-bromo-5-(tetramethyl-1,...

General Information

Structure

Molecular Formula

C₁₆H₂₄BBrN₂O₃

Molecular Mass

383.08836

Exact Mass

382.10633504

Charge

InChI

InChI=1S/C16H24BBrN2O3/c1-14(2,3)13(21)20-11-8-10(9-19-12(11)18)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,20,21)

InChIKey

RWHMDEGUKHMIJX-UHFFFAOYSA-N

Canonic Smiles

O=C(C(C)(C)C)Nc1cc(cnc1Br)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)B1OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

Acid pKa

11.642736

H Acceptors

H Donor

LogD (pH = 5.5)

4.958999

LogD (pH = 7.4)

4.958976

Log P

4.959

Molar Refractivity

90.5866

Polarizability

36.350765

Polar Surface Area

60.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

IUPAC name

N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

Synonyms

N-(2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamideN-(2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide

Names and Identifiers

Registration numbers

MDL Number

MFCD12401634

PubChem SID

162049659

PubChem CID

46737833

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Product Information

Empirical Formula (Hill Notation)

C16H24BBrN2O3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000611

Other Notes
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Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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