3-Methylxanthine
3-Methylxanthine
CAS: 1076-22-8
Molecular Formula: C6H6N4O2
3-Methylxanthine - Names and Identifiers
| Name | 3-Methylxanthine |
| Synonyms | 3 MX CCRIS 5817 NSC 515466 AKOS NCG-0058 3-METHYLXANTHINE 3-Methylxanthine Xanthine, 3-methyl- 3-methyl-3H-purine-2,6-diol 3-METHYLXANTHINE CRYSTALLINE 3-methyl-7H-purine-2,6-dione 2,6-DIHYDROXY-3-METHYLPURINE 2,6-Dihydroxy-3-methylpurine 3-methyl-1H-purine-2,6(3H,7H)-dione 3-METHYLXANTHINE XANTHINE DERIVATIVE 3,7-Dihydro-3-methyl-1H-purine-2,6-dione 3,7-dihydro-3-methyl-1H-purine-2,6-dione 3-methyl-3,7-dihydro-1H-purine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- |
| CAS | 1076-22-8 |
| EINECS | 214-058-1 |
| InChI | InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2,11H,1H3,(H,9,12) |
| InChIKey | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
3-Methylxanthine - Physico-chemical Properties
| Molecular Formula | C6H6N4O2 |
| Molar Mass | 166.14 |
| Density | 1.4434 (rough estimate) |
| Melting Point | >300 °C (lit.) |
| Boling Point | 294.33°C (rough estimate) |
| Flash Point | 148.8°C |
| Water Solubility | Insoluble in water. |
| Solubility | DMSO (Slightly, Heated), Methanol (Slightly) |
| Vapor Presure | 2.23E-05mmHg at 25°C |
| Appearance | White to cream solid |
| Color | White to Pale Beige |
| BRN | 180944 |
| pKa | pK1:8.10;pK2:11.3 (25°C) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.6700 (estimate) |
| MDL | MFCD00005580 |
3-Methylxanthine - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R26/27/28 - Very toxic by inhalation, in contact with skin and if swallowed. |
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 1 |
| RTECS | ZD8750000 |
| HS Code | 29335990 |
| Toxicity | LD50 intraperitoneal in mouse: 894mg/kg |
3-Methylxanthine - Reference
| Reference Show more | 1. [IF=4.072] Meng-zhen Zhou et al."Discovery and Biochemical Characterization of N-methyltransferase Genes Involved in Purine Alkaloid Biosynthetic Pathway of Camellia gymnogyna Hung T.Chang (Theaceae) from Dayao Mountain."Phytochemistry. 2022 Jul;199:113167 |
3-Methylxanthine - Reference Information
| Biological activity | 3-Methylxanthine (3-MX) is 3-methylxanthine, a cyclic guanosine monophosphate (GMP) phosphodiesterase (PDE) Inhibitor, the IC50 value in the isolated tracheal muscle of the guinea pig is 920 μM. |
| Target | Value |
| PDE (on guinea-pig isolated trachealis muscle) | 920 μM |
Last Update：2024-04-09 20:49:11
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