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50627-20-8 molecular structure
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2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate

ChemBase ID: 86329
Molecular Formular: C11H8N4O
Molecular Mass: 212.20742
Monoisotopic Mass: 212.0698109
SMILES and InChIs

SMILES:
[n+]1(c(c(nc(c1)c1ccccc1)C#N)N)[O-]
Canonical SMILES:
N#Cc1nc(c[n+](c1N)[O-])c1ccccc1
InChI:
InChI=1S/C11H8N4O/c12-6-9-11(13)15(16)7-10(14-9)8-4-2-1-3-5-8/h1-5,7H,13H2
InChIKey:
DPKFAPPNCLIDTK-UHFFFAOYSA-N

Cite this record

CBID:86329 http://www.chembase.cn/molecule-86329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate
IUPAC Traditional name
2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate
Synonyms
2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate
CAS Number
50627-20-8
MDL Number
MFCD00204074
PubChem SID
162073445
PubChem CID
2798480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2798480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.707559  H Acceptors
H Donor LogD (pH = 5.5) 0.9807182 
LogD (pH = 7.4) 0.98071826  Log P 0.98071826 
Molar Refractivity 59.4697 cm3 Polarizability 22.927572 Å3
Polar Surface Area 88.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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