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348640-02-8 molecular structure
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1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 17959
Molecular Formular: C14H12N2O2S
Molecular Mass: 272.32228
Monoisotopic Mass: 272.06194863
SMILES and InChIs

SMILES:
c12c(cccn1)ccn2S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)n1ccc2c1nccc2
InChI:
InChI=1S/C14H12N2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2-10H,1H3
InChIKey:
NSNZZTVUYQKEMX-UHFFFAOYSA-N

Cite this record

CBID:17959 http://www.chembase.cn/molecule-17959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine
Synonyms
1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
1-Tosyl-1H-pyrrolo[2,3-b]pyridine
CAS Number
348640-02-8
MDL Number
MFCD02083277
PubChem SID
160981266
PubChem CID
1479966

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.664558  LogD (pH = 7.4) 2.6645925 
Log P 2.6645927  Molar Refractivity 73.0017 cm3
Polarizability 29.455853 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140.2-141.7°C expand Show data source
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
Purity
95+% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C14H12N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000884 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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