CAS 754214-56-7|5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine|5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine|5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1...

General Information

Structure

Molecular Formula

C₁₃H₁₇BN₂O₂

Molecular Mass

244.09728

Exact Mass

244.13830819

Charge

InChI

InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10/h5-8H,1-4H3,(H,15,16)

InChIKey

UOXAMYZTYZLSCC-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1cnc2c(c1)cc[nH]2

Isomeric Smiles

c12c(cc(cn1)B1OC(C(O1)(C)C)(C)C)cc[nH]2

Calculated Properties

JChem

Acid pKa

14.524583

H Acceptors

H Donor

LogD (pH = 5.5)

3.1172805

LogD (pH = 7.4)

3.1197681

Log P

3.1198

Molar Refractivity

64.5953

Polarizability

27.655594

Polar Surface Area

47.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine7-Azaindole-5-boronic acid, pinacol ester5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine7-Azaindole-5-boronic acid pinacol ester5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine7-氮杂吲哚-5-硼酸频哪醇酯7-Azaindole-5-boronic acid pinacol ester5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

242-242.5°C

243-248 °C

241-245°C

Product Information

Purity

98%

97%

Empirical Formula (Hill Notation)

C13H17BN2O2

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000890

Other Notes
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Legal Information
Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

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

Synonyms

IUPAC Traditional name

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

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Physical Property

Melting Point

242-242.5°C

243-248 °C

241-245°C

Product Information

Purity

98%

97%

Empirical Formula (Hill Notation)

C13H17BN2O2

Molecule Details

Sigma Aldrich

ADE000890

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:18917