Isocaffeine
[CAS# 519-32-4]

Identification

• Classification: Biochemical >> Nucleoside drugs >> Nucleotides and their analogues
• Name: Isocaffeine
• Synonyms: 1,3,9-trimethylpurine-2,6-dione
• Molecular Formula: C₈H₁₀N₄O₂
• Molecular Weight: 194.19
• CAS Registry Number: 519-32-4
• EC Number: 208-267-7
• SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C

Properties

• Solubility: 1686 mg/L (25 ºC water)
• Density: 1.5±0.1 g/cm³, Calc.^*
• Index of Refraction: 1.679, Calc.^*
• Melting point: 180.30 ºC
• Boiling Point: 430.85 ºC, 416.8±37.0 ºC (760 mmHg), Calc.^*
• Flash Point: 205.9±26.5 ºC, Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software.

Safety Data

• Hazard Symbols: GHS07 Warning
• Hazard Statements: H302
• Precautionary Statements: P264-P270-P301+P317-P330-P501

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Acute toxicity	Acute Tox.	4	H302