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1001070-33-2 molecular structure
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1-(benzenesulfonyl)-5-bromo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 23821
Molecular Formular: C13H9BrN2O2S
Molecular Mass: 337.19176
Monoisotopic Mass: 335.95681054
SMILES and InChIs

SMILES:
c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)Br
Canonical SMILES:
Brc1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C13H9BrN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
InChIKey:
DWNWTAKXBHBRBH-UHFFFAOYSA-N

Cite this record

CBID:23821 http://www.chembase.cn/molecule-23821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-5-bromo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine
Synonyms
1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine
1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine
CAS Number
1001070-33-2
MDL Number
MFCD08741546
PubChem SID
160987128
PubChem CID
24229246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9199235  LogD (pH = 7.4) 2.919924 
Log P 2.919924  Molar Refractivity 75.5833 cm3
Polarizability 30.481264 Å3 Polar Surface Area 51.96 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)
C13H9BrN2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000931 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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