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1228666-55-4 molecular structure
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7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine

ChemBase ID: 51543
Molecular Formular: C7H6INO2
Molecular Mass: 263.03251
Monoisotopic Mass: 262.94432644
SMILES and InChIs

SMILES:
c1(cnc2c(c1)OCCO2)I
Canonical SMILES:
Ic1cc2OCCOc2nc1
InChI:
InChI=1S/C7H6INO2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2H2
InChIKey:
DGGZHTCUCUUKSH-UHFFFAOYSA-N

Cite this record

CBID:51543 http://www.chembase.cn/molecule-51543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
IUPAC Traditional name
7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
Synonyms
7-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
7-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CAS Number
1228666-55-4
MDL Number
MFCD16628206
PubChem SID
162056306
PubChem CID
49761554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7920948  LogD (pH = 7.4) 1.7921077 
Log P 1.7921079  Molar Refractivity 48.5345 cm3
Polarizability 19.115376 Å3 Polar Surface Area 31.35 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)
C7H6INO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000021 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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