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754214-56-7 molecular structure
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 18917
Molecular Formular: C13H17BN2O2
Molecular Mass: 244.09728
Monoisotopic Mass: 244.13830819
SMILES and InChIs

SMILES:
c12c(cc(cn1)B1OC(C(O1)(C)C)(C)C)cc[nH]2
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnc2c(c1)cc[nH]2
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

Cite this record

CBID:18917 http://www.chembase.cn/molecule-18917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
Synonyms
5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
7-Azaindole-5-boronic acid pinacol ester
5-(4,4,5,5-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
7-Azaindole-5-boronic acid, pinacol ester
7-Azaindole-5-boronic acid pinacol ester
5-(4,4,5,5-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
7-氮杂吲哚-5-硼酸频哪醇酯
CAS Number
754214-56-7
MDL Number
MFCD08060937
PubChem SID
160982224
PubChem CID
24208789

CALCULATED PROPERTIES

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 cm3 Polarizability 27.655594 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241-245°C expand Show data source
242-242.5°C expand Show data source
243-248 °C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H17BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000890 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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