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122535-04-0 molecular structure
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furo[3,2-b]pyridine-6-carboxylic acid

ChemBase ID: 51681
Molecular Formular: C8H5NO3
Molecular Mass: 163.1302
Monoisotopic Mass: 163.02694303
SMILES and InChIs

SMILES:
c1(cnc2c(c1)occ2)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1)occ2
InChI:
InChI=1S/C8H5NO3/c10-8(11)5-3-7-6(9-4-5)1-2-12-7/h1-4H,(H,10,11)
InChIKey:
LIYSYIKDUZFTJS-UHFFFAOYSA-N

Cite this record

CBID:51681 http://www.chembase.cn/molecule-51681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furo[3,2-b]pyridine-6-carboxylic acid
IUPAC Traditional name
furo[3,2-b]pyridine-6-carboxylic acid
Synonyms
Furo[3,2-b]pyridine-6-carboxylic acid
Furo[3,2-b]pyridine-6-carboxylic acid
CAS Number
122535-04-0
MDL Number
MFCD13193320
PubChem SID
162056444
PubChem CID
14372158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14372158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.723298  H Acceptors
H Donor LogD (pH = 5.5) -0.8333992 
LogD (pH = 7.4) -2.344191  Log P 0.95813 
Molar Refractivity 39.6264 cm3 Polarizability 16.1647 Å3
Polar Surface Area 63.33 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)
C8H5NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001144 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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