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| CAS No.: | 6136-37-4 |
|---|---|
| Name: | 1-Methylxanthine |
| Article Data: | 16 |
| Molecular Structure: | |
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|
|
| Formula: | C6H6N4O2 |
| Molecular Weight: | 166.139 |
| Synonyms: | 1H-Purine-2,6-dione,3,7-dihydro-1-methyl- (9CI);Xanthine, 1-methyl- (6CI,7CI,8CI); |
| EINECS: | 228-108-5 |
| Density: | 1.539 g/cm3 |
| Melting Point: | ≥300 °C |
| Appearance: | faint yellow solid |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 26/27/28 |
| Safety: | 22-24/25 |
| PSA: | 83.54000 |
| LogP: | -1.05010 |
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Specification
The 1-Methylxanthine, with the CAS registry number 6136-37-4, is also known as 1-Methyl-3,7-dihydro-1H-purine-2,6-dione. It belongs to the product categories of Various Metabolites and Impurities; Bases & Related Reagents; Metabolites; Nucleotides; Heterocycles; Metabolites & Impurities. Its EINECS registry number is 228-108-5. This chemical's molecular formula is C6H6N4O2 and molecular weight is 166.14. What's more, its IUPAC name is called 1-Methyl-3,7-dihydropurine-2,6-dione.
Physical properties about 1-Methylxanthine are: (1)ACD/LogP: -0.335; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.34; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 15.64; (8)ACD/KOC (pH 7.4): 14.53; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 78.09 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 38.223 cm3; (15)Molar Volume: 107.891 cm3; (16)Surface Tension: 72.06 dyne/cm; (17)Density: 1.54 g/cm3.
Preparation of 1-Methylxanthine: this chemical can be prepared by 5,6-Diamino-2-methoxy-3-methyl-3H-pyrimidin-4-one with Formamide. The reaction occurs with reagent 6N HCl and other condition of heating for 12 hours. The yield is 42 %.
Uses of 1-Methylxanthine: (1) it is used as a metabolite of theophylline; (2) it is used to produce other chemicals. For example, it can react with Iodomethane to get 1,7,9-Trimethylxanthinium iodide. This reaction needs solvent dimethylformamide at temperature of 110 °C. The reaction time is 6 hours. The yield is 75 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at very low levels. It is very toxic by inhalation, in contact with skin and if swallowed. Therefore, the gas can not be breathed. You should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2Nc1ncnc1C(=O)N2C
(2) InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
(3) InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 510mg/kg (510mg/kg) | Toxicology and Applied Pharmacology. Vol. 24, Pg. 393, 1973. |