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70381-92-9 molecular structure
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2H,3H,4H-pyrano[3,2-b]pyridine

ChemBase ID: 50519
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
c1ccc2c(n1)CCCO2
Canonical SMILES:
C1COc2c(C1)nccc2
InChI:
InChI=1S/C8H9NO/c1-4-8-7(9-5-1)3-2-6-10-8/h1,4-5H,2-3,6H2
InChIKey:
XNARZJQXBMWIQU-UHFFFAOYSA-N

Cite this record

CBID:50519 http://www.chembase.cn/molecule-50519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,4H-pyrano[3,2-b]pyridine
IUPAC Traditional name
2H,3H,4H-pyrano[3,2-b]pyridine
Synonyms
3,4-Dihydro-2H-pyrano[3,2-b]pyridine
3,4-Dihydro-2H-pyrano[3,2-b]pyridine
CAS Number
70381-92-9
MDL Number
MFCD13176054
PubChem SID
162055282
PubChem CID
12486249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12486249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.69919586  LogD (pH = 7.4) 0.9517509 
Log P 0.9562753  Molar Refractivity 37.8511 cm3
Polarizability 14.823376 Å3 Polar Surface Area 22.12 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)
C8H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000001 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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