7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine|7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine|7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,...

General Information

Structure

Molecular Formula

C₁₃H₁₈BNO₄

Molecular Mass

263.09732

Exact Mass

263.13288846

Charge

InChI

InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-7-10-11(15-8-9)17-6-5-16-10/h7-8H,5-6H2,1-4H3

InChIKey

GJKWLTVXMFZHNA-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1cnc2c(c1)OCCO2

Isomeric Smiles

c1(cnc2c(c1)OCCO2)B1OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6038616

LogD (pH = 7.4)

2.6038995

Log P

2.6039

Molar Refractivity

64.8271

Polarizability

27.43424

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

IUPAC name

7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine

IUPAC Traditional name

7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine

Names and Identifiers

Registration numbers

MDL Number

MFCD18374082

PubChem SID

162059323

PubChem CID

50987585

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Product Information

Empirical Formula (Hill Notation)

C13H18BNO4

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000033

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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Calculated Properties