Introduction：Basic information about CAS 6136-37-4|1-Methylxanthine, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 1-Methylxanthine |
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| CAS Number | 6136-37-4 | Molecular Weight | 166.137 |
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| Density | 1.5±0.1 g/cm3 | Boiling Point | / |
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| Molecular Formula | C6H6N4O2 | Melting Point | ≥300 °C |
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| MSDS | / | Flash Point | / |
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Names
| Name | 1-methyl-7H-xanthine |
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| Synonym | More Synonyms |
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1-Methylxanthine BiologicalActivity
| Description | 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. |
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| Related Catalog | Research Areas >>Cancer |
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| Target | Human Endogenous Metabolite |
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| In Vitro | 1-Methylxanthine (1-MTX; 3 mM; for 30 min) increases the radiation-induced clonogenic and apoptotic cell (RKO human colorectal cancer cells carrying wild type protein 53 kDa (p53)) death[2]. 1-Methylxanthine (1MX) exhibits similar activities to other naturally occurring methylxanthines. Unlike caffeine, TP, and theobromine, 3-Methylxanthine (3MX) and 1-methylxanthine do not occur naturally at high levels in plants[1]. |
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| References | [1]. Algharrawi KH, et al. Direct conversion of theophylline to 3-methylxanthine by metabolically engineered E. coli. Microb Cell Fact. 2015 Dec 21;14:203. [2]. Youn H, et al. 1-Methylxanthine enhances the radiosensitivity of tumor cells. Int J Radiat Biol. 2009 Feb;85(2):167-74. |
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Chemical & Physical Properties
| Density | 1.5±0.1 g/cm3 |
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| Melting Point | ≥300 °C |
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| Molecular Formula | C6H6N4O2 |
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| Molecular Weight | 166.137 |
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| Exact Mass | 166.049072 |
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| PSA | 83.54000 |
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| LogP | -1.52 |
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| Index of Refraction | 1.627 |
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| InChIKey | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
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| SMILES | Cn1c(=O)[nH]c2nc[nH]c2c1=O |
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| Storage condition | -20°C Freezer |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- ZD8575000
- CHEMICAL NAME :
- Xanthine, 1-methyl-
- CAS REGISTRY NUMBER :
- 6136-37-4
- LAST UPDATED :
- 199706
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C6-H6-N4-O2
- MOLECULAR WEIGHT :
- 166.16
- WISWESSER LINE NOTATION :
- T56 BM DN FMVNVJ H1
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 510 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 24,393,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5255 No. of Facilities: 25 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 2440 (estimated) No. of Female Employees: 1459 (estimated)
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Safety Information
| Hazard Codes | T+ |
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| Risk Phrases | R26/27/28 |
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| Safety Phrases | S22-S24/25 |
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| WGK Germany | 3 |
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| RTECS | ZD8575000 |
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| HS Code | 2933990090 |
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Customs
| HS Code | 2933990090 |
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| 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% |
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Synonyms
| methyl xanthine |
| 6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one |
| 1-Methyl-3,7-dihydro-1H-purine-2,6-dione |
| methylxanthine |
| 1H-Purine-2,6-dione, 3,7-dihydromethyl- |
| 3-Methyl-3,7-dihydro-1H-purine-2,6-dione |
| 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl- |
| 1-Methylxanthine |
| 1-methyl-7H-xanthine |
| MFCD00005561 |
| 1-Methyl Xanthine |
| 1-methyl-3,7-dihydropurine-2,6-dione |
| EINECS 228-108-5 |
| 3-Methylxanthine |
| 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- |
| 2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl- |
| oxoguanine |
