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143468-13-7 molecular structure
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6-bromo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 67755
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
[nH]1ccc2ccc(nc12)Br
Canonical SMILES:
Brc1ccc2c(n1)[nH]cc2
InChI:
InChI=1S/C7H5BrN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)
InChIKey:
LKXJGVGBEDEAAW-UHFFFAOYSA-N

Cite this record

CBID:67755 http://www.chembase.cn/molecule-67755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
6-bromo-1H-pyrrolo[2,3-b]pyridine
Synonyms
6-Bromo-7-azaindole
CAS Number
143468-13-7
MDL Number
MFCD06659667
PubChem SID
162033490
PubChem CID
11159915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11159915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.441888  H Acceptors
H Donor LogD (pH = 5.5) 2.196059 
LogD (pH = 7.4) 2.1960719  Log P 2.196072 
Molar Refractivity 43.4052 cm3 Polarizability 16.803024 Å3
Polar Surface Area 28.68 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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