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91896-58-1 molecular structure
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8-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

ChemBase ID: 154744
Molecular Formular: C15H10ClN5
Molecular Mass: 295.7264
Monoisotopic Mass: 295.06247303
SMILES and InChIs

SMILES:
c1ccc(cc1)c1nnc2n1c1cc(ccc1nc2N)Cl
Canonical SMILES:
Clc1ccc2c(c1)n1c(nnc1c(n2)N)c1ccccc1
InChI:
InChI=1S/C15H10ClN5/c16-10-6-7-11-12(8-10)21-14(9-4-2-1-3-5-9)19-20-15(21)13(17)18-11/h1-8H,(H2,17,18)
InChIKey:
PBENJWAFQLORQL-UHFFFAOYSA-N

Cite this record

CBID:154744 http://www.chembase.cn/molecule-154744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
IUPAC Traditional name
8-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
Synonyms
8-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PF-1716311
CP-66713
8-Chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine Monomethanesulfonate
CP-66713 Mesylate Salt
CAS Number
91896-58-1
91896-57-0
MDL Number
MFCD17215961
PubChem SID
162248882
PubChem CID
124473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 124473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.176157  H Acceptors
H Donor LogD (pH = 5.5) 2.3804653 
LogD (pH = 7.4) 2.3804996  Log P 2.3805 
Molar Refractivity 94.8717 cm3 Polarizability 32.296867 Å3
Polar Surface Area 69.1 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
DMSO expand Show data source
DMSO: ≥5 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
White to Off-White Solid expand Show data source
Melting Point
277-282°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H10ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - PZ0124 external link
Biochem/physiol Actions
CP-66713 is an adenosine A2 receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Toronto Research Chemicals - C781230 external link
CP-66713 is an adenosine A2 receptor antagonist, a potential new diagnostic tool for neurological disorders.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goodman, R., et al.: J. Neurosci., 1982, 2, 1230 (1982)
  • • Fastbom, J., et al.: Neuroscience, 22, 813 (1982)
  • • Palmer, T., et al.: Neuropharmacology, 34, 683 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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