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1203499-25-5 molecular structure
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6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

ChemBase ID: 50615
Molecular Formular: C7H5IN2O2
Molecular Mass: 276.03127
Monoisotopic Mass: 275.93957541
SMILES and InChIs

SMILES:
c1(ccc2c(n1)OCC(=O)N2)I
Canonical SMILES:
O=C1COc2c(N1)ccc(n2)I
InChI:
InChI=1S/C7H5IN2O2/c8-5-2-1-4-7(10-5)12-3-6(11)9-4/h1-2H,3H2,(H,9,11)
InChIKey:
XGPPXLXJNTXAQP-UHFFFAOYSA-N

Cite this record

CBID:50615 http://www.chembase.cn/molecule-50615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
IUPAC Traditional name
6-iodo-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
Synonyms
6-Iodo-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
6-Iodo-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CAS Number
1203499-25-5
MDL Number
MFCD13176674
PubChem SID
162055378
PubChem CID
46318213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.843958  H Acceptors
H Donor LogD (pH = 5.5) 1.0929292 
LogD (pH = 7.4) 1.0927827  Log P 1.0929312 
Molar Refractivity 52.0523 cm3 Polarizability 19.784029 Å3
Polar Surface Area 51.22 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)
C7H5IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001264 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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