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87486-34-8 molecular structure
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3,5-dibromo-1-methyl-1,2-dihydropyrazin-2-one

ChemBase ID: 69205
Molecular Formular: C5H4Br2N2O
Molecular Mass: 267.90606
Monoisotopic Mass: 265.86903676
SMILES and InChIs

SMILES:
c1(=O)c(nc(cn1C)Br)Br
Canonical SMILES:
Cn1cc(Br)nc(c1=O)Br
InChI:
InChI=1S/C5H4Br2N2O/c1-9-2-3(6)8-4(7)5(9)10/h2H,1H3
InChIKey:
LNVJQIHAUHVGEV-UHFFFAOYSA-N

Cite this record

CBID:69205 http://www.chembase.cn/molecule-69205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-1-methyl-1,2-dihydropyrazin-2-one
IUPAC Traditional name
3,5-dibromo-1-methylpyrazin-2-one
Synonyms
3,5-Dibromo-1-methylpyrazin-2(1H)-one
CAS Number
87486-34-8
MDL Number
MFCD12022617
PubChem SID
162034934
PubChem CID
13062969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13062969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3024819  LogD (pH = 7.4) 1.3024819 
Log P 1.3024819  Molar Refractivity 54.3231 cm3
Polarizability 17.018717 Å3 Polar Surface Area 32.67 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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