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| CAS No.: | 552-62-5 |
|---|---|
| Name: | 7-METHYLXANTHINE |
| Article Data: | 24 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6 N4 O2 |
| Molecular Weight: | 166.139 |
| Synonyms: | Heteroxanthine(6CI,7CI,8CI); 7-Methylxanthine; NSC 7861 |
| Density: | 1.83g/cm3 |
| Melting Point: |
≥300 °C |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Solubility: | Soluble in dimethyl sulfoxide. Insoluble in water. |
| Hazard Symbols: |
 T+
|
| Risk Codes: | R26/27/28 |
| Safety: | 171027 |
| PSA: | 83.54000 |
| LogP: | -1.05010 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 1021187-27-8
2,6-dibenzyloxy-7-methylpurine
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dimethyl sulfoxide at 100℃; for 1.5h; | 92% |
- 1021187-29-0
2,6-dibenzylthio-7-methylpurine
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dimethyl sulfoxide at 100℃; for 1.5h; | 90% |
- 64995-73-9
3-benzyl-7-methyl-1H-purine-2,6(3H,7H)-dione
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With aluminium trichloride In toluene at 70℃; for 1h; | 75% |
| Conditions | Yield |
|---|---|
| at 180℃; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 120 - 125℃; | |
| Multi-step reaction with 2 steps 1: 80 percent / methanol / 2 h / 100 °C 2: 18percent aq. HCl / 1.5 h / Heating View Scheme | |
| With hydrogenchloride at 120 - 125℃; |
- 97184-74-2
2,6-dimethoxy-7-methyl-purine
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 1.5h; Heating; Yield given; |
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With N-methyl nucleoside hydrolase; Tricine-NaOH buffer at 37℃; for 1h; enzymatic hydrolysis, effect of pH, temperature,metal ions and reagents on enzyme activity; |
| Conditions | Yield |
|---|---|
| at 230℃; for 0.75h; Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| at 250℃; for 0.25h; Title compound not separated from byproducts; |
- 85982-53-2
7-methyl-2-hydroxy-6-methoxypurine
- 552-62-5
7-methylxanthine
| Conditions | Yield |
|---|---|
| With acid |
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Chemistry
Molecular Structure of 7-Methylxanthine (CAS NO.552-62-5):
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IUPAC Name: 7-Methyl-3H-purine-2,6-dione
Molecular Formula: C6H6N4O2
Molecular Weight: 166.14
CAS Registry Number 552-62-5
EINECS: 209-019-0
Melting Point: > 300 °C
pKa Dissociation Constant: 8.33
log P (octanol-water): -0.89
Index of Refraction: 1.827
Molar Refractivity: 39.73 cm3
Molar Volume: 90.6 cm3
Surface Tension: 82.8 dyne/cm
Density: 1.83 g/cm3
Water Solubility: 1.81E+04 mg/L at 25 °C
Henry's Law Constant: 7.95E-13 atm-m3/mole at 25 °C
Atmospheric OH Rate Constant 5.49E-11 cm3/molecule-sec at 25 °C
Product Categories: Pyridines, Pyrimidines, Purines and Pteredines
Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2
InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | unreported | 10mg/kg (10mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900. |
Safety Profile
Safety Information of 7-Methylxanthine (CAS NO.552-62-5):
Hazard Codes: 
T+
Risk Statements: 26/27/28
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: ZD8925000
F: 10
Specification
7-Methylxanthine (CAS NO.552-62-5), its Synonyms are 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- ; 7-Methylxanthin ; Heteroxanthin ; Xanthine, 7-methyl- ; 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- (9CI) ; 3,7-Dihydro-7-methyl-1H-purine-2,6-dione ; Heteroxanthine (8CI) .