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84400-98-6 molecular structure
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6H,7H-furo[2,3-c]pyridin-7-one

ChemBase ID: 64787
Molecular Formular: C7H5NO2
Molecular Mass: 135.1201
Monoisotopic Mass: 135.03202841
SMILES and InChIs

SMILES:
[nH]1ccc2c(c1=O)occ2
Canonical SMILES:
O=c1[nH]ccc2c1occ2
InChI:
InChI=1S/C7H5NO2/c9-7-6-5(1-3-8-7)2-4-10-6/h1-4H,(H,8,9)
InChIKey:
SHSNAKRNZGOTJL-UHFFFAOYSA-N

Cite this record

CBID:64787 http://www.chembase.cn/molecule-64787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6H,7H-furo[2,3-c]pyridin-7-one
IUPAC Traditional name
6H-furo[2,3-c]pyridin-7-one
Synonyms
Furo[2,3-c]pyridine-7(6H)-one
CAS Number
84400-98-6
MDL Number
MFCD01544382
PubChem SID
162030526
PubChem CID
12826106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12826106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.539685  H Acceptors
H Donor LogD (pH = 5.5) 0.384476 
LogD (pH = 7.4) 0.38444847  Log P 0.38447636 
Molar Refractivity 35.8267 cm3 Polarizability 12.860947 Å3
Polar Surface Area 42.24 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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