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1246088-43-6 molecular structure
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2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol

ChemBase ID: 54424
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1cnc2c(c1O)OCCO2
Canonical SMILES:
Oc1ccnc2c1OCCO2
InChI:
InChI=1S/C7H7NO3/c9-5-1-2-8-7-6(5)10-3-4-11-7/h1-2H,3-4H2,(H,8,9)
InChIKey:
SXRLRBBARNJINI-UHFFFAOYSA-N

Cite this record

CBID:54424 http://www.chembase.cn/molecule-54424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol
IUPAC Traditional name
2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol
Synonyms
2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-8-ol
2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-8-ol
CAS Number
1246088-43-6
MDL Number
MFCD17171314
PubChem SID
162059187
PubChem CID
49761559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.569734  H Acceptors
H Donor LogD (pH = 5.5) 0.5594775 
LogD (pH = 7.4) 0.5593081  Log P 0.55959815 
Molar Refractivity 37.1529 cm3 Polarizability 14.416637 Å3
Polar Surface Area 51.58 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)
C7H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000028 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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