CAS 775351-40-1|5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-tetrazole|5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole|5-[4-(tetramethyl-1,3,2-dioxaborolan-2-y...

General Information

Structure

Molecular Formula

C₁₃H₁₇BN₄O₂

Molecular Mass

272.11068

Exact Mass

272.1444562

Charge

InChI

InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-7-5-9(6-8-10)11-15-17-18-16-11/h5-8H,1-4H3,(H,15,16,17,18)

InChIKey

ONAVJWUKLJDJAI-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccc(cc1)c1nnn[nH]1

Isomeric Smiles

O1B(c2ccc(c3[nH]nnn3)cc2)OC(C)(C)C1(C)C

Calculated Properties

JChem

Acid pKa

7.3734903

H Acceptors

H Donor

LogD (pH = 5.5)

4.235068

LogD (pH = 7.4)

3.9372778

Log P

4.2407

Molar Refractivity

83.0753

Polarizability

29.332338

Polar Surface Area

72.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-tetrazole4-(2H-Tetrazol-5-yl)benzeneboronic acid pinacol ester4-(1H-Tetrazol-5-yl)benzene-1-boronic acid pinacol ester

IUPAC name

5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole

IUPAC Traditional name

5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole

Names and Identifiers

Registration numbers

PubChem CID

45785702

PubChem SID

162029108

CAS Number

775351-40-1

MDL Number

MFCD17214381MFCD12761127

Registration numbers

Properties

Product Information

Purity

>95%

95%

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-tetrazole4-(2H-Tetrazol-5-yl)benzeneboronic acid pinacol ester4-(1H-Tetrazol-5-yl)benzene-1-boronic acid pinacol ester

IUPAC name

5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole

IUPAC Traditional name

5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole

Registration numbers

PubChem CID

45785702

PubChem SID

162029108

CAS Number

775351-40-1

MDL Number

MFCD17214381MFCD12761127

Properties

Product Information

Purity

>95%

95%

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:63369