8-chloro-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 164117
• Molecular Formular: C8H9ClN4O2
• Molecular Mass: 228.63566
• Monoisotopic Mass: 228.04140323
• SMILES: c1(=O)n(c(=O)c2c(n1C)nc(n2C)Cl)C
• Canonical SMILES: Clc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
• InChIKey: HGKPGBJNNATDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-chloro-1,3,7-trimethylpurine-2,6-dione
• Synonyms: 8-Chloro-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; NSC 6277; 8-Chloro Caffeine

Database IDs

• CAS Number: 4921-49-7
• PubChem SID: 162258252
• PubChem CID: 21031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36836874
• LogD (pH = 7.4): 0.36836874
• Log P: 0.36836874
• Molar Refractivity: 54.8571 cm^3
• Polarizability: 19.919907 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 190-192°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C364780

A halogenated analog of Caffeine (C080100) as potential radiosensitizing agent.

REFERENCES

• Bruns, R.F., et al.: Biochem. Pharmacol., 30, 325 (1981)