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1203499-65-3 molecular structure
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furo[3,2-b]pyridine-6-carbonitrile

ChemBase ID: 50650
Molecular Formular: C8H4N2O
Molecular Mass: 144.13016
Monoisotopic Mass: 144.03236276
SMILES and InChIs

SMILES:
c1(cnc2c(c1)occ2)C#N
Canonical SMILES:
N#Cc1cnc2c(c1)occ2
InChI:
InChI=1S/C8H4N2O/c9-4-6-3-8-7(10-5-6)1-2-11-8/h1-3,5H
InChIKey:
XPRRGDCJWVGTLS-UHFFFAOYSA-N

Cite this record

CBID:50650 http://www.chembase.cn/molecule-50650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furo[3,2-b]pyridine-6-carbonitrile
IUPAC Traditional name
furo[3,2-b]pyridine-6-carbonitrile
Synonyms
Furo[3,2-b]pyridine-6-carbonitrile
Furo[3,2-b]pyridine-6-carbonitrile
CAS Number
1203499-65-3
MDL Number
MFCD13563098
PubChem SID
162055413
PubChem CID
46318199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1566428  LogD (pH = 7.4) 1.1566433 
Log P 1.1566433  Molar Refractivity 38.0918 cm3
Polarizability 15.650221 Å3 Polar Surface Area 49.82 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)
C8H4N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001140 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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