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210037-58-4 molecular structure
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methyl 5-bromopyrazine-2-carboxylate

ChemBase ID: 67118
Molecular Formular: C6H5BrN2O2
Molecular Mass: 217.0201
Monoisotopic Mass: 215.95343941
SMILES and InChIs

SMILES:
c1(cnc(cn1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cnc(cn1)Br
InChI:
InChI=1S/C6H5BrN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h2-3H,1H3
InChIKey:
PVTAJWAGBTWOPG-UHFFFAOYSA-N

Cite this record

CBID:67118 http://www.chembase.cn/molecule-67118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromopyrazine-2-carboxylate
IUPAC Traditional name
methyl 5-bromopyrazine-2-carboxylate
Synonyms
Methyl 5-bromopyrazine-2-carboxylate
CAS Number
210037-58-4
MDL Number
MFCD09991715
PubChem SID
162032854
PubChem CID
27282430

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7015029  LogD (pH = 7.4) 0.7015029 
Log P 0.7015029  Molar Refractivity 41.8625 cm3
Polarizability 16.116104 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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