8-[(4-Chlorophenyl)Amino]-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
[CAS# 5434-62-8]

Identification

• Name: 8-[(4-Chlorophenyl)Amino]-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
• Synonyms: 8-[(4-Chlorophenyl)Amino]-1,3-Dimethyl-7H-Purine-2,6-Quinone; 1H-Purine-2,6-Dione, 8-[(4-Chlorophenyl)Amino]-3,7-Dihydro-1,3-Dimethyl-; 8-(P-Chlorophenylamino)Theophylline
• Molecular Formula: C₁₃H₁₂ClN₅O₂
• Molecular Weight: 305.72
• CAS Registry Number: 5434-62-8
• SMILES: C3=C(NC1=NC2=C([NH]1)C(=O)N(C(=O)N2C)C)C=CC(=C3)Cl
• InChI: 1S/C13H12ClN5O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-8-5-3-7(14)4-6-8/h3-6H,1-2H3,(H2,15,16,17)
• InChIKey: GYRLUTTZCNHKNY-UHFFFAOYSA-N

Properties

• Density: 1.522g/cm³ (Cal.)
• Boiling point: 537.652°C at 760 mmHg (Cal.)
• Flash point: 278.962°C (Cal.)