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1246088-38-9 molecular structure
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4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

ChemBase ID: 54412
Molecular Formular: C8H4ClFN2O2
Molecular Mass: 214.5809632
Monoisotopic Mass: 213.99453328
SMILES and InChIs

SMILES:
c1(c(nc2c(c1Cl)cc[nH]2)C(=O)O)F
Canonical SMILES:
OC(=O)c1nc2[nH]ccc2c(c1F)Cl
InChI:
InChI=1S/C8H4ClFN2O2/c9-4-3-1-2-11-7(3)12-6(5(4)10)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey:
YVKQWOUKLUGWFX-UHFFFAOYSA-N

Cite this record

CBID:54412 http://www.chembase.cn/molecule-54412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
IUPAC Traditional name
4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
Synonyms
4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CAS Number
1246088-38-9
MDL Number
MFCD17171310
PubChem SID
162059175
PubChem CID
49761642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9138644  H Acceptors
H Donor LogD (pH = 5.5) 0.41538692 
LogD (pH = 7.4) -1.1966501  Log P 2.0119772 
Molar Refractivity 46.8456 cm3 Polarizability 18.09025 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)
C8H4ClFN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001081 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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INTERNET

INTERNET

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