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1246088-59-4 molecular structure
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5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

ChemBase ID: 54415
Molecular Formular: C8H4FIN2O2
Molecular Mass: 306.0324332
Monoisotopic Mass: 305.9301536
SMILES and InChIs

SMILES:
c1(c(nc2c(c1C(=O)O)cc[nH]2)I)F
Canonical SMILES:
OC(=O)c1c(F)c(I)nc2c1cc[nH]2
InChI:
InChI=1S/C8H4FIN2O2/c9-5-4(8(13)14)3-1-2-11-7(3)12-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey:
BZYLLSIPXQAKJK-UHFFFAOYSA-N

Cite this record

CBID:54415 http://www.chembase.cn/molecule-54415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
IUPAC Traditional name
5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
Synonyms
5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
CAS Number
1246088-59-4
MDL Number
MFCD17171312
PubChem SID
162059178
PubChem CID
49761643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3383026  H Acceptors
H Donor LogD (pH = 5.5) 0.79483265 
LogD (pH = 7.4) -0.95116425  Log P 1.9836143 
Molar Refractivity 55.4834 cm3 Polarizability 21.608658 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)
C8H4FIN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001082 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

INTERNET

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