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914452-71-4 molecular structure
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2-bromo-6-methylpyrazine

ChemBase ID: 77574
Molecular Formular: C5H5BrN2
Molecular Mass: 173.0106
Monoisotopic Mass: 171.96361017
SMILES and InChIs

SMILES:
n1c(cncc1C)Br
Canonical SMILES:
Cc1cncc(n1)Br
InChI:
InChI=1S/C5H5BrN2/c1-4-2-7-3-5(6)8-4/h2-3H,1H3
InChIKey:
YEFFNSANFKOYSF-UHFFFAOYSA-N

Cite this record

CBID:77574 http://www.chembase.cn/molecule-77574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-methylpyrazine
IUPAC Traditional name
2-bromo-6-methylpyrazine
Synonyms
2-Bromo-6-methyl-1,4-diazine
2-Bromo-6-methylpyrazine
CAS Number
914452-71-4
MDL Number
MFCD08705760
PubChem SID
162042446
PubChem CID
26370304

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6435451  LogD (pH = 7.4) 0.64354575 
Log P 0.64354575  Molar Refractivity 34.8007 cm3
Polarizability 13.2798 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
Purity
95+% expand Show data source
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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