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1203499-00-6 molecular structure
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1-{furo[3,2-b]pyridin-6-yl}ethan-1-one

ChemBase ID: 50662
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
c1(cnc2c(c1)occ2)C(=O)C
Canonical SMILES:
CC(=O)c1cnc2c(c1)occ2
InChI:
InChI=1S/C9H7NO2/c1-6(11)7-4-9-8(10-5-7)2-3-12-9/h2-5H,1H3
InChIKey:
IYGXFOJTFQFSMM-UHFFFAOYSA-N

Cite this record

CBID:50662 http://www.chembase.cn/molecule-50662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{furo[3,2-b]pyridin-6-yl}ethan-1-one
IUPAC Traditional name
1-{furo[3,2-b]pyridin-6-yl}ethanone
Synonyms
1-(Furo[3,2-b]pyridin-6-yl)ethanone
1-(Furo[3,2-b]pyridin-6-yl)ethanone
CAS Number
1203499-00-6
MDL Number
MFCD13563103
PubChem SID
162055425
PubChem CID
46318207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.42724  H Acceptors
H Donor LogD (pH = 5.5) 0.85804576 
LogD (pH = 7.4) 0.85819274  Log P 0.85819465 
Molar Refractivity 42.773 cm3 Polarizability 17.553719 Å3
Polar Surface Area 43.1 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)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001202 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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