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1201186-54-0 molecular structure
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2-bromo-5-(4-methylbenzenesulfonyl)-5H-pyrrolo[2,3-b]pyrazine

ChemBase ID: 67893
Molecular Formular: C13H10BrN3O2S
Molecular Mass: 352.2064
Monoisotopic Mass: 350.96770958
SMILES and InChIs

SMILES:
n1(ccc2nc(cnc12)Br)S(=O)(=O)c1ccc(C)cc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)n1ccc2c1ncc(n2)Br
InChI:
InChI=1S/C13H10BrN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h2-8H,1H3
InChIKey:
UMZKBENCNNDLRF-UHFFFAOYSA-N

Cite this record

CBID:67893 http://www.chembase.cn/molecule-67893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-(4-methylbenzenesulfonyl)-5H-pyrrolo[2,3-b]pyrazine
IUPAC Traditional name
2-bromo-5-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyrazine
Synonyms
N-Tosyl-5-bromo-4,7-diazaindole
CAS Number
1201186-54-0
MDL Number
MFCD12964053
PubChem SID
162033628
PubChem CID
52987643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52987643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8070445  LogD (pH = 7.4) 2.8070455 
Log P 2.8070455  Molar Refractivity 78.9378 cm3
Polarizability 31.460054 Å3 Polar Surface Area 64.85 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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