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1222175-20-3 molecular structure
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5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

ChemBase ID: 54589
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
c1(cnc2c(c1)cc([nH]2)C(=O)O)Br
Canonical SMILES:
Brc1cnc2c(c1)cc([nH]2)C(=O)O
InChI:
InChI=1S/C8H5BrN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
InChIKey:
WVRNTDOWZRUIKE-UHFFFAOYSA-N

Cite this record

CBID:54589 http://www.chembase.cn/molecule-54589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
IUPAC Traditional name
5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
Synonyms
5-Bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
5-Bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CAS Number
1222175-20-3
MDL Number
MFCD17214372
PubChem SID
162059352
PubChem CID
50990519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50990519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6205592  H Acceptors
H Donor LogD (pH = 5.5) -0.3128851 
LogD (pH = 7.4) -1.7696193  Log P 1.5681341 
Molar Refractivity 49.6967 cm3 Polarizability 19.261059 Å3
Polar Surface Area 65.98 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)
C8H5BrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001120 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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INTERNET

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