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91225-51-3 molecular structure
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2-bromo-6-methylpyrazino[2,3-b][1,4]diazine

ChemBase ID: 67033
Molecular Formular: C7H5BrN4
Molecular Mass: 225.0454
Monoisotopic Mass: 223.96975818
SMILES and InChIs

SMILES:
c12c(ncc(n1)Br)nc(cn2)C
Canonical SMILES:
Cc1cnc2c(n1)ncc(n2)Br
InChI:
InChI=1S/C7H5BrN4/c1-4-2-9-7-6(11-4)10-3-5(8)12-7/h2-3H,1H3
InChIKey:
GIVAQAIJCWLXQM-UHFFFAOYSA-N

Cite this record

CBID:67033 http://www.chembase.cn/molecule-67033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-methylpyrazino[2,3-b][1,4]diazine
IUPAC Traditional name
2-bromo-6-methylpyrazino[2,3-b][1,4]diazine
Synonyms
2-Bromo-6-methylpyrazino[2,3-b]pyrazine
CAS Number
91225-51-3
MDL Number
MFCD08706339
PubChem SID
162032769
PubChem CID
13317220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13317220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.61938715  LogD (pH = 7.4) 0.61938745 
Log P 0.61938745  Molar Refractivity 49.3387 cm3
Polarizability 17.71873 Å3 Polar Surface Area 51.56 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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