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52197-23-6 molecular structure
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diphenylpyrazine-2,3-dicarbonitrile

ChemBase ID: 167181
Molecular Formular: C18H10N4
Molecular Mass: 282.2988
Monoisotopic Mass: 282.09054634
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c(nc(c(n1)C#N)C#N)c1ccccc1
Canonical SMILES:
N#Cc1nc(c2ccccc2)c(nc1C#N)c1ccccc1
InChI:
InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H
InChIKey:
KHQNNRFYGOENPJ-UHFFFAOYSA-N

Cite this record

CBID:167181 http://www.chembase.cn/molecule-167181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenylpyrazine-2,3-dicarbonitrile
IUPAC Traditional name
diphenylpyrazine-2,3-dicarbonitrile
Synonyms
5,6-Diphenyl-2,3-pyrazinedicarbonitrile
5,6-Diphenyl-2,3-dicyanopyrazine
NSC 173949
2,3-Dicyano-5,6-diphenylpyrazine
CAS Number
52197-23-6
PubChem SID
162261314
PubChem CID
299949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D437750 external link Add to cart
PubChem 299949 external link
Data Source Data ID Price
TRC
D437750 external link Add to cart Please log in.
Data Source Data ID
PubChem 299949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0879455  LogD (pH = 7.4) 4.0879455 
Log P 4.0879455  Molar Refractivity 81.9718 cm3
Polarizability 34.247334 Å3 Polar Surface Area 73.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
249-250°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D437750 external link
Potential antineoplastic agent.

REFERENCES

REFERENCES

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  • • Popp, F.D., J. Heterocyclic Chemistry, 11, 79-82, 1974.
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PATENTS

PATENTS

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INTERNET

INTERNET

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