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1009826-93-0 molecular structure
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methyl 5-bromopyrimidine-4-carboxylate

ChemBase ID: 67213
Molecular Formular: C6H5BrN2O2
Molecular Mass: 217.0201
Monoisotopic Mass: 215.95343941
SMILES and InChIs

SMILES:
c1nc(c(cn1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1ncncc1Br
InChI:
InChI=1S/C6H5BrN2O2/c1-11-6(10)5-4(7)2-8-3-9-5/h2-3H,1H3
InChIKey:
XUPQZWPAEGFTMN-UHFFFAOYSA-N

Cite this record

CBID:67213 http://www.chembase.cn/molecule-67213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromopyrimidine-4-carboxylate
IUPAC Traditional name
methyl 5-bromopyrimidine-4-carboxylate
Synonyms
Methyl 5-bromo-4-pyrimidinecarboxylate
CAS Number
1009826-93-0
MDL Number
MFCD11111841
PubChem SID
162032949
PubChem CID
45790077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45790077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.007815  LogD (pH = 7.4) 1.0078154 
Log P 1.0078154  Molar Refractivity 41.9984 cm3
Polarizability 16.075283 Å3 Polar Surface Area 52.08 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
TSCA Listed
false 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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