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1072152-50-1 molecular structure
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5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 29742
Molecular Formular: C13H16BBrN2O2
Molecular Mass: 322.99334
Monoisotopic Mass: 322.04882016
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)Br
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(Br)cn2
InChI:
InChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKey:
HBAJAQXOPJTWPI-UHFFFAOYSA-N

Cite this record

CBID:29742 http://www.chembase.cn/molecule-29742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1072152-50-1
MDL Number
MFCD10574985
PubChem SID
160993049
PubChem CID
45361779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45361779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.253376  H Acceptors
H Donor LogD (pH = 5.5) 3.9114988 
LogD (pH = 7.4) 3.911593  Log P 3.9116 
Molar Refractivity 72.2181 cm3 Polarizability 30.400167 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C13H16BBrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001008 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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