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| Name |
Paraxanthine |
EINECS | 210-271-9 |
| CAS No. | 611-59-6 | Density | 1.6 g/cm3 |
| PSA | 72.68000 | LogP | -1.03970 |
| Solubility | 0.6 mg/mL in ethanol | Melting Point |
294-296 °C(lit.) |
| Formula | C7H8N4O2 | Boiling Point | 312.97°C (rough estimate) |
| Molecular Weight | 180.166 | Flash Point | 9℃ |
| Transport Information | N/A | Appearance | off-white to pale yellow solid |
| Safety | 22-24/25 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Paraxanthine(6CI,7CI,8CI);1,7-Dimethylxanthine;NSC 400018;1H-Purine-2,6-dione,3,7-dihydro-1,7-dimethyl-; |
Article Data | 24 |
Paraxanthine Chemical Properties
Molecule structure of Paraxanthine (CAS NO.611-59-6):
.gif)
IUPAC Name: 1,7-Dimethyl-3H-purine-2,6-dione
Molecular Weight: 180.16402 g/mol
Molecular Formula: C7H8N4O2
Density: 1.6 g/cm3
Melting Point: 294-296 °C(lit.)
Ethanol Solubility: 0.6 mg/mL
Index of Refraction: 1.737
Molar Refractivity: 45.05 cm3
Molar Volume: 112 cm3
Surface Tension: 65.7 dyne/cm
XLogP3: -0.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Tautomer Count: 4
Exact Mass: 180.064726
MonoIsotopic Mass: 180.064726
Topological Polar Surface Area: 67.2
Heavy Atom Count: 13
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
EINECS: 210-271-9
Product Categories: Various Metabolites and Impurities; Metabolites
Paraxanthine Uses
Paraxanthine (CAS NO.611-59-6) is used as an adenosine receptor ligand and a major metabolite of caffeine.
Paraxanthine Production
Paraxanthine (CAS NO.611-59-6) is made from caffeine (1,3,7-trimethylxanthine) breakdown. After intake, roughly 84% is demethylated at the 3-position to yield paraxanthine.
Paraxanthine Toxicity Data With Reference
| 1. | mmo-esc 150 mg/L | CSHSAZ Cold Spring Harbor Symposia on Quantitative Biology. 16 (1952),337. | ||
| 2. | dns-hmn:oth 1 mmol/L | BIOJAU Biophysical Journal. 35 (1981),665. |
Paraxanthine Safety Profile
An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: 
Xn
Risk Statements: 22
22: Harmful if swallowed
Safety Statements: 22-24/25
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
WGK Germany: 3
RTECS: RV9380000
Paraxanthine Specification
Paraxanthine (CAS NO.611-59-6) is also named as 1,7-Dimethylxanthine ; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione ; 5-26-13-00554 (Beilstein Handbook Reference) ; BRN 0197907 ; NSC 400018 ; Xanthine, 1,7-dimethyl- ; p-Xanthine ; 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl- (9CI) . Paraxanthine (CAS NO.611-59-6) is off-white to pale yellow solid. It is a dimethyl derivative of xanthine, structurally related to caffeine. Like caffeine, paraxanthine is a psychoactive central nervous system (CNS) stimulant.