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1214932-35-0 molecular structure
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tert-butyl 6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate

ChemBase ID: 54527
Molecular Formular: C12H15IN2O3
Molecular Mass: 362.16357
Monoisotopic Mass: 362.01274035
SMILES and InChIs

SMILES:
c1(ccc2c(n1)OCCN2C(=O)OC(C)(C)C)I
Canonical SMILES:
O=C(N1CCOc2c1ccc(n2)I)OC(C)(C)C
InChI:
InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
InChIKey:
WUIDSMOCKFSZBA-UHFFFAOYSA-N

Cite this record

CBID:54527 http://www.chembase.cn/molecule-54527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
IUPAC Traditional name
tert-butyl 6-iodo-2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
Synonyms
tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido-[2,3-b][1,4]oxazine-1-carboxylate
tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
CAS Number
1214932-35-0
MDL Number
MFCD18374154
PubChem SID
162059290
PubChem CID
50986453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50986453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.757394  LogD (pH = 7.4) 2.757394 
Log P 2.757394  Molar Refractivity 75.1875 cm3
Polarizability 29.539228 Å3 Polar Surface Area 51.66 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)
C12H15IN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001288 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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