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3,7-dihydro-1-methyl-1H-purine-2,6-dione
Notes:
1-methylxanthine is the major metabolites of caffeine in the human. The oxidation of 1-methylxanthine to 1-methyluric acid occurred so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in brain. (PMID: 28863020 [HMDB]
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| CAS Number: | 6136-37-4 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 228-108-5 | |
| FDA UNII: | 7EE8WCA32U | |
| Nikkaji Web: | J2.241A | |
| Beilstein Number: | 0171507 | |
| MDL: | MFCD00005561 | |
| XlogP3: | -0.30 (est) | |
| Molecular Weight: | 166.14022000 | |
| Formula: | C6 H6 N4 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: information only not used for fragrances or flavors
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Soluble in: | |
| water, 5340 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 1-Methylxanthine 95% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 1-Methylxanthine ≥97.0% (HPLC) |
| TCI AMERICA |
| For experimental / research use only. |
| 1-Methylxanthine >97.0%(HPLC)(T) |
Safety Information:
| Preferred SDS: View | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | information only not used for fragrances or flavors | ||
| Recommendation for 1-methyl xanthine usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for 1-methyl xanthine flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| Chemical Carcinogenesis Research Information System: | Search |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 80220 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 1-methyl-3,7-dihydropurine-2,6-dione | |
| Chemidplus: | 0006136374 |
| RTECS: | ZD8575000 for cas# 6136-37-4 |
References:
| 1-methyl-3,7-dihydropurine-2,6-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 80220 |
| Pubchem (cas): | 6136-37-4 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| CHEBI: | View |
| CHEMBL: | View |
| UM BBD: | Search |
| KEGG (GenomeNet): | C16358 |
| HMDB (The Human Metabolome Database): | HMDB10738 |
| FooDB: | FDB027885 |
| Export Tariff Code: | 2933.99.8290 |
| ChemSpider: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 3,7- | dihydro-1-methyl-1H-purine-2,6-dione |
| 1- | methyl-3,7-dihydropurine-2,6-dione |
| 1- | methylxanthine |
| 1H- | purine-2,6-dione, 3,7-dihydro-1-methyl- |
| xanthine, 1-methyl- |