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1138444-30-0 molecular structure
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tert-butyl 2,5-diiodopyridin-3-yl carbonate

ChemBase ID: 32557
Molecular Formular: C10H11I2NO3
Molecular Mass: 447.00818
Monoisotopic Mass: 446.88283922
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC(=O)OC(C)(C)C)I)I
Canonical SMILES:
O=C(Oc1cc(I)cnc1I)OC(C)(C)C
InChI:
InChI=1S/C10H11I2NO3/c1-10(2,3)16-9(14)15-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3
InChIKey:
WMVJULQDZSDXLS-UHFFFAOYSA-N

Cite this record

CBID:32557 http://www.chembase.cn/molecule-32557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,5-diiodopyridin-3-yl carbonate
IUPAC Traditional name
tert-butyl 2,5-diiodopyridin-3-yl carbonate
Synonyms
tert-Butyl 2,5-diiodopyridin-3-yl carbonate
tert-Butyl 2,5-diiodopyridin-3-yl carbonate
CAS Number
1138444-30-0
MDL Number
MFCD11857703
PubChem SID
160995864
PubChem CID
46736795

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9265616  LogD (pH = 7.4) 3.9265618 
Log P 3.9265618  Molar Refractivity 76.8958 cm3
Polarizability 30.951412 Å3 Polar Surface Area 48.42 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H11I2NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000563 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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