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1142192-26-4 molecular structure
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tert-butyl 2,5-dibromopyridin-3-yl carbonate

ChemBase ID: 33000
Molecular Formular: C10H11Br2NO3
Molecular Mass: 353.00724
Monoisotopic Mass: 350.91056722
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC(=O)OC(C)(C)C)Br)Br
Canonical SMILES:
O=C(Oc1cc(Br)cnc1Br)OC(C)(C)C
InChI:
InChI=1S/C10H11Br2NO3/c1-10(2,3)16-9(14)15-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3
InChIKey:
NVLDYYOQPLJWIQ-UHFFFAOYSA-N

Cite this record

CBID:33000 http://www.chembase.cn/molecule-33000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,5-dibromopyridin-3-yl carbonate
IUPAC Traditional name
tert-butyl 2,5-dibromopyridin-3-yl carbonate
Synonyms
tert-Butyl 2,5-dibromopyridin-3-yl carbonate
tert-Butyl 2,5-dibromopyridin-3-yl carbonate
CAS Number
1142192-26-4
MDL Number
MFCD11857742
PubChem SID
160996307
PubChem CID
46736868

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7791123  LogD (pH = 7.4) 3.7791123 
Log P 3.7791123  Molar Refractivity 66.5505 cm3
Polarizability 26.15242 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)
C10H11Br2NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000612 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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