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1245643-85-9 molecular structure
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1-(5-bromopyrimidin-4-yl)ethan-1-one

ChemBase ID: 288076
Molecular Formular: C6H5BrN2O
Molecular Mass: 201.0207
Monoisotopic Mass: 199.95852479
SMILES and InChIs

SMILES:
CC(=O)c1c(Br)cncn1
Canonical SMILES:
CC(=O)c1ncncc1Br
InChI:
InChI=1S/C6H5BrN2O/c1-4(10)6-5(7)2-8-3-9-6/h2-3H,1H3
InChIKey:
WQUHHYJBSJJZQU-UHFFFAOYSA-N

Cite this record

CBID:288076 http://www.chembase.cn/molecule-288076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromopyrimidin-4-yl)ethan-1-one
IUPAC Traditional name
1-(5-bromopyrimidin-4-yl)ethanone
Synonyms
1-(5-Bromopyrimidin-4-yl)ethanone
CAS Number
1245643-85-9
PubChem SID
180673607
PubChem CID
70701092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD165781 Please log in.
Data Source Data ID
PubChem 70701092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.280979  H Acceptors
H Donor LogD (pH = 5.5) 0.7619857 
LogD (pH = 7.4) 0.76198584  Log P 0.7619859 
Molar Refractivity 40.3759 cm3 Polarizability 15.286399 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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