CAS 1083168-96-0|5-chloro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine|5-chloro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine|5-Chloro-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2...

General Information

Structure

Molecular Formula

C₁₂H₁₇BClNO₃

Molecular Mass

269.53228

Exact Mass

269.09900149

Charge

InChI

InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-15-10(9)16-5/h6-7H,1-5H3

InChIKey

XEOYFUBNOQGVKM-UHFFFAOYSA-N

Canonic Smiles

COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)Cl

Isomeric Smiles

c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.552399

LogD (pH = 7.4)

3.5523999

Log P

3.5524

Molar Refractivity

65.1377

Polarizability

27.528791

Polar Surface Area

40.58

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-chloro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

IUPAC Traditional name

5-chloro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Synonyms

5-Chloro-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine5-Chloro-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Product Information

Empirical Formula (Hill Notation)

C12H17BClNO3

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000174

Other Notes
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Product of Adesis

Molecule Details

References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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