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959240-97-2 molecular structure
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4-bromo-2-(tert-butoxy)pyrimidine

ChemBase ID: 804186
Molecular Formular: C8H11BrN2O
Molecular Mass: 231.08974
Monoisotopic Mass: 230.00547498
SMILES and InChIs

SMILES:
c1c(nc(nc1)OC(C)(C)C)Br
Canonical SMILES:
Brc1ccnc(n1)OC(C)(C)C
InChI:
InChI=1S/C8H11BrN2O/c1-8(2,3)12-7-10-5-4-6(9)11-7/h4-5H,1-3H3
InChIKey:
VUEKMEFODVJTDN-UHFFFAOYSA-N

Cite this record

CBID:804186 http://www.chembase.cn/molecule-804186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(tert-butoxy)pyrimidine
IUPAC Traditional name
4-bromo-2-(tert-butoxy)pyrimidine
Synonyms
4-BROMO-2-(TERT-BUTOXY)PYRIMIDINE
CAS Number
959240-97-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21046 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21046 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5990822  LogD (pH = 7.4) 2.5990844 
Log P 2.5990846  Molar Refractivity 51.4021 cm3
Polarizability 19.520641 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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