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121487-13-6 molecular structure
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5-bromo-2-(tert-butoxy)pyrimidine

ChemBase ID: 296534
Molecular Formular: C8H11BrN2O
Molecular Mass: 231.08974
Monoisotopic Mass: 230.00547498
SMILES and InChIs

SMILES:
CC(C)(C)Oc1ncc(cn1)Br
Canonical SMILES:
CC(Oc1ncc(cn1)Br)(C)C
InChI:
InChI=1S/C8H11BrN2O/c1-8(2,3)12-7-10-4-6(9)5-11-7/h4-5H,1-3H3
InChIKey:
UPKQXRBCDUBUTI-UHFFFAOYSA-N

Cite this record

CBID:296534 http://www.chembase.cn/molecule-296534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(tert-butoxy)pyrimidine
IUPAC Traditional name
5-bromo-2-(tert-butoxy)pyrimidine
Synonyms
5-Bromo-2-(tert-butoxy)pyrimidine
5-溴-2-(叔丁氧基)吡啶
CAS Number
121487-13-6
MDL Number
MFCD09037471
PubChem SID
180682065
PubChem CID
14242657

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 14242657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3935616  LogD (pH = 7.4) 2.3935626 
Log P 2.3935626  Molar Refractivity 50.5599 cm3
Polarizability 19.476158 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-63°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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