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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 91896-58-1; 91896-57-0
• MDL Number: MFCD17215961
• PubChem SID: 162248882
• PubChem CID: 124473

CALCULATED PROPERTIES

• Acid pKa: 17.176157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3804653
• LogD (pH = 7.4): 2.3804996
• Log P: 2.3805
• Molar Refractivity: 94.8717 cm^3
• Polarizability: 32.296867 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; DMSO: ≥5 mg/mL
• Apperance: white to off-white powder; White to Off-White Solid
• Melting Point: 277-282°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H10ClN5

DETAILS

Sigma Aldrich - PZ0124

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

CP-66713 is an adenosine A2 receptor antagonist, a potential new diagnostic tool for neurological disorders.

REFERENCES

• 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)