9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

• ChemBase ID: 105639
• Molecular Formular: C13H8ClN5O
• Molecular Mass: 285.68852
• Monoisotopic Mass: 285.04173758
• SMILES: Nc1nc2ccc(Cl)cc2c2nc(nn12)c1ccco1
• Canonical SMILES: Clc1ccc2c(c1)c1nc(nn1c(n2)N)c1ccco1
• InChI: InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
• InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• IUPAC Traditional name: 9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• Synonyms: 9-Chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine; CGS-15943; CGS 15943; CGS-15943

Database IDs

• CAS Number: 104615-18-1
• MDL Number: MFCD01529897
• PubChem SID: 162092874; 24277704
• PubChem CID: 2690
• CHEMBL: 16687
• Chemspider ID: 2589
• Wikipedia Title: CGS-15943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3721676
• LogD (pH = 7.4): 3.372178
• Log P: 3.3721783
• Molar Refractivity: 95.8064 cm^3
• Polarizability: 29.187017 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: room temp

Pharmacology Properties

• Legal Status: Uncontrolled
• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora2b(29316)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

MP Biomedicals - 02193630

Potent, selective A₁ -Adenosine receptor antagonist.

Sigma Aldrich - C199

Biochem/physiol Actions
Highly potent, non-selective adenosine receptor antagonist.

REFERENCES

• Jarvis, et al., Mol. Pharmacol. , 39 : 49 (1990).