Introduction：Basic information about CAS 5415-44-1|1,3,7-Trimethyluric acid, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 1,3,7-Trimethyluric acid |
|---|
| CAS Number | 5415-44-1 | Molecular Weight | 210.190 |
|---|
| Density | 1.6±0.1 g/cm3 | Boiling Point | 476.7ºC at 760mmHg |
|---|
| Molecular Formula | C8H10N4O3 | Melting Point | ≥300ºC |
|---|
| MSDS | / | Flash Point | 242.1ºC |
|---|
Names
| Name | 1,3,7-trimethyluric acid |
|---|
| Synonym | More Synonyms |
|---|
1,3,7-Trimethyluric acid BiologicalActivity
| Description | 1,3,7-Trimethyluric acid is the metabolite of caffeine. The metabolic ratio 1,3,7-Trimethyluric acid to caffeine can be evaluated as a biomarker to describe variability in CYP3A activity in a cohort[1]. |
|---|
| Related Catalog | Research Areas >>Cancer |
|---|
| Target | Human Endogenous Metabolite |
|---|
| References | [1]. Y Benchekroun, et al. Isotopic effects on retention times of caffeine and its metabolites 1,3,7-trimethyluric acid, theophylline, theobromine and paraxanthine. J Chromatogr B Biomed Sci Appl. 1997 Jan 24;688(2):245-54. [2]. Madelé van Dyk, et al. Identification of the caffeine to trimethyluric acid ratio as a dietary biomarker to characterise variability in cytochrome P450 3A activity. Eur J Clin Pharmacol. 2019 Sep;75(9):1211-1218. |
|---|
Chemical & Physical Properties
| Density | 1.6±0.1 g/cm3 |
|---|
| Boiling Point | 476.7ºC at 760mmHg |
|---|
| Melting Point | ≥300ºC |
|---|
| Molecular Formula | C8H10N4O3 |
|---|
| Molecular Weight | 210.190 |
|---|
| Flash Point | 242.1ºC |
|---|
| Exact Mass | 210.075287 |
|---|
| PSA | 81.79000 |
|---|
| LogP | 0.06 |
|---|
| Index of Refraction | 1.661 |
|---|
| InChIKey | BYXCFUMGEBZDDI-UHFFFAOYSA-N |
|---|
| SMILES | Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O |
|---|
Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- UP0783750
- CHEMICAL NAME :
- 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-
- CAS REGISTRY NUMBER :
- 5415-44-1
- LAST UPDATED :
- 199403
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C8-H10-N4-O3
- MOLECULAR WEIGHT :
- 210.22
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JKXXAF Japanese Kokai Tokyo Koho Patents. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #93-43463
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JKXXAF Japanese Kokai Tokyo Koho Patents. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #93-43463
|
Safety Information
Customs
| HS Code | 2933990090 |
|---|
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
|---|
Synonyms
| Uric acid, 1,3,7-trimethyl- (VAN) (8CI) |
| Trimethyluric acid |
| uric acid, 1,3,7-trimethyl- |
| BA 2753 |
| 1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione |
| 1,3,7-trimethylurate |
| 1,3,7-Trimethyl-harnsaeure |
| 1,3,7-Trimethyluric acid |
| 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl- |
| 2,6,8-Trihydroxy-1,3,7-trimethylpurine |
| 1,3,7-trimethyl-7,9-dihydro-3H-purine-2,6,8-trione |
| 8-oxy-caffeine |
| 1,3,7-trimethyl-9H-purine-2,6,8-trione |
| Trimethyl uric acid |
| Uric acid, 1,3,7-trimethyl- (6CI,7CI,8CI) |
