Articles:
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3,7-dihydro-3-methyl-1H-purine-2,6-dione
Notes:
3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550)
CYP1A2 probably plays a major role in theophylline 8-hydroxylation at a therapeutic concentration after the full development of CYP1A2 activity in children (after 3 years old). (PMID 9890610) [HMDB]
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| CAS Number: | 1076-22-8 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 214-058-1 | |
| FDA UNII: | WS6X982OEC | |
| Nikkaji Web: | J3.360J | |
| Beilstein Number: | 0180944 | |
| MDL: | MFCD00005580 | |
| XlogP3: | -0.70 (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, 8394 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. |
| Theophylline Impurity B > 95%
Odor: characteristic Use: An impurity of Dyphylline which belongs to a class of drugs known as xanthines and is used for reelieving breathing problems caused by bronchial asthma, chronic bronchitis, or emphysema. |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 3-Methylxanthine ≥98% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 3-Methylxanthine 98% |
| TCI AMERICA |
| For experimental / research use only. |
| 3-Methylxanthine >98.0%(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 3-methyl xanthine usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for 3-methyl xanthine flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| Chemical Carcinogenesis Research Information System: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 70639 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 1 |
| 3-methyl-7H-purine-2,6-dione | |
| Chemidplus: | 0001076228 |
| RTECS: | ZD8750000 for cas# 1076-22-8 |
References:
| 3-methyl-7H-purine-2,6-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 70639 |
| Pubchem (cas): | 1076-22-8 |
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): | C16357 |
| HMDB (The Human Metabolome Database): | HMDB01886 |
| FooDB: | FDB022724 |
| Export Tariff Code: | 2934.99.4400 |
| 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-3-methyl-1H-purine-2,6-dione |
| 3- | methyl-7H-purine-2,6-dione |
| 3- | methylxanthine |
| 1H- | purine-2,6-dione, 3,7-dihydro-3-methyl- (9CI) |
| xanthine, 3-methyl- |