Determine the necessary mass, volume, or concentration for preparing a solution.
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Synonyms | DivK1c_000611 | NSC757407 | Spectrum4_000403 | KBio2_005569 | Prestwick_1054 | BSPBio_000947 | THEOBROMINE [WHO-DD] | UNII-OBD445WZ5P | FEMA No. 3591 | HMS3263N15 | OBD445WZ5P | Prestwick1_000874 | Xantheose | HMS2097P09 | HMS501O13 | NINDS_000611 | THEOB |
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Specifications & Purity | analytical standard, ≥99.5% |
Shipped In | Normal |
Grade | analytical standard |
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IUPAC Name | 3,7-dimethylpurine-2,6-dione |
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INCHI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
InChi Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
Canonical SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
Isomeric SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
WGK Germany | 1 |
RTECS | XH2275000 |
PubChem CID | 5429 |
Molecular Weight | 180.16 |
Beilstein | 16464 |
Reaxy-Rn | 16464 |
Enter Lot Number to search for COA:
Melt Point(°C) | 345-350℃ |
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Pictogram(s) | GHS08, GHS07 |
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Signal | Warning |
Hazard Statements | H319:Causes serious eye irritation H351:Suspected of causing cancer H302:Harmful if swallowed |
Precautionary Statements | P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do - continue rinsing. P280:Wear protective gloves/protective clothing/eye protection/face protection. P405:Store locked up. P501:Dispose of contents/container to ... P264:Wash hands [and …] thoroughly after handling. P270:Do not eat, drink or smoke when using this product. P330:Rinse mouth. P203:Obtain, read and follow all safety instructions before use. P264+P265:Wash hands [and …] thoroughly after handling. Do not touch eyes. P301+P317:IF SWALLOWED: Get medical help. P318:if exposed or concerned, get medical advice. P337+P317:If eye irritation persists: Get medical help. |
WGK Germany | 1 |
RTECS | XH2275000 |
Reaxy-Rn | 16464 |
Merck Index | 9282 |
1. Yating Guo, Yili Shen, Boya Hu, Huichun Ye, Haowei Guo, Qiang Chu, Ping Chen. (2023) Decoding the Chemical Signatures and Sensory Profiles of Enshi Yulu: Insights from Diverse Tea Cultivars. Plants-Basel, 12 (21): (3707). [PMID:37960063] |
2. Ling-Xiao Chen, Shi-Jun Yin, Tong-Qing Chai, Jia-Li Wang, Guo-Ying Chen, Xi Zhou, Feng-Qing Yang. (2023) Ultra-High Adsorption Capacity of Core–Shell-Derived Magnetic Zeolite Imidazolate Framework-67 as Adsorbent for Selective Extraction of Theophylline. MOLECULES, 28 (14): (5573). [PMID:37513444] |
3. Zhi-Quan Li, Xiao-Li Yin, Hui-Wen Gu, Dan Zou, Baomiao Ding, Zhenshun Li, Ying Chen, Wanjun Long, Haiyan Fu, Yuanbin She. (2023) Revealing the chemical differences and their application in the storage year prediction of Qingzhuan tea by SWATH-MS based metabolomics analysis. FOOD RESEARCH INTERNATIONAL, 173 (113238). [PMID:37803551] |
4. Yingshuang Meng, Zhibo Qi, Zhonghua Li, Yuchao Niu, Mengyuan Wu, Zhijie Yuan, Gaohong He, Mingyang Yu, Xiaobin Jiang. (2023) Tailored hydrogel composite membrane for the regulated crystallization of monosodium urate monohydrate within coffee’s metabolites system. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648 (365). [PMID:37301161] |
5. Su Zhou, Jiaying Yang, Yani Pan, Xinyu Feng, Hao Hu, Shicheng Ma, Cansong Ou, Fangyuan Fan, Shuying Gong, Yuefei Wang, Ping Chen, Qiang Chu. (2023) Pu’ er raw tea extract alleviates DSS-induced colitis in mice by restoring intestinal barrier function and maintaining gut microbiota homeostasis. Food Bioscience, 53 (102750). [PMID:] |
6. Jianhui Zhu, Jingyang Yu, Bingjie Zhang, Changsheng Li, Jianli Wang, Jiawen Ji, Desheng Liu, Rumin Gao, Jianzhang Li, Yongqiang Ma. (2023) Hydrophobic-action-driven removal of six organophosphorus pesticides from tea infusion by modified carbonized bacterial cellulose. FOOD CHEMISTRY, 412 (135546). [PMID:36716625] |
7. Xiao-Hua Zhang, Hui-Na Cui, Jing-Jing Zheng, Xiang-Dong Qing, Kai-Long Yang, Ya-Qian Zhang, Lu-Meng Ren, Le-Yuan Pan, Xiao-Li Yin. (2023) Discrimination of the harvesting season of green tea by alcohol/salt-based aqueous two-phase systems combined with chemometric analysis. FOOD RESEARCH INTERNATIONAL, 163 (112278). [PMID:36596188] |
8. Hansen Yang, Zhimiao Wang, Hualiang An, Qiusheng Yang, Wei Xue, Fang Li, Yanji Wang. (2022) Catalyst-free N-methylation of 3-methylxanthine with dimethyl carbonate in water: green synthesis of theobromine. NEW JOURNAL OF CHEMISTRY, 46 (27): (12934-12940). [PMID:] |
9. Zhang Hongding, Wu Sifei, Xing Zhenhua, Gao Man, Sun Mengwei, Wang Jiaoyu, Wang Hai-Bo. (2022) Green synthesis of carbon nanodots for direct and rapid determination of theophylline through fluorescence turn on–off strategy. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128 (4): (1-10). [PMID:] |
10. Hui-Wen Gu, Xiao-Li Yin, Tian-Qin Peng, Yuan Pan, Hui-Na Cui, Zhi-Quan Li, Weiqing Sun, Baomiao Ding, Xian-Chun Hu, Zi-Hong Zhang, Zhi Liu. (2022) Geographical origin identification and chemical markers screening of Chinese green tea using two-dimensional fingerprints technique coupled with multivariate chemometric methods. FOOD CONTROL, 135 (108795). [PMID:] |
11. Zhenkun Mao,Changjun Hu,Zhentao Li,Zilin Chen. (2019-06-19) A reversed-phase/hydrophilic bifunctional interaction mixed-mode monolithic column with biphenyl and quaternary ammonium stationary phases for capillary electrochromatography.. The Analyst, 144 ((14)): (4386-4394). [PMID:31210197] |
1. Yating Guo, Yili Shen, Boya Hu, Huichun Ye, Haowei Guo, Qiang Chu, Ping Chen. (2023) Decoding the Chemical Signatures and Sensory Profiles of Enshi Yulu: Insights from Diverse Tea Cultivars. Plants-Basel, 12 (21): (3707). [PMID:37960063] |
2. Ling-Xiao Chen, Shi-Jun Yin, Tong-Qing Chai, Jia-Li Wang, Guo-Ying Chen, Xi Zhou, Feng-Qing Yang. (2023) Ultra-High Adsorption Capacity of Core–Shell-Derived Magnetic Zeolite Imidazolate Framework-67 as Adsorbent for Selective Extraction of Theophylline. MOLECULES, 28 (14): (5573). [PMID:37513444] |
3. Zhi-Quan Li, Xiao-Li Yin, Hui-Wen Gu, Dan Zou, Baomiao Ding, Zhenshun Li, Ying Chen, Wanjun Long, Haiyan Fu, Yuanbin She. (2023) Revealing the chemical differences and their application in the storage year prediction of Qingzhuan tea by SWATH-MS based metabolomics analysis. FOOD RESEARCH INTERNATIONAL, 173 (113238). [PMID:37803551] |
4. Yingshuang Meng, Zhibo Qi, Zhonghua Li, Yuchao Niu, Mengyuan Wu, Zhijie Yuan, Gaohong He, Mingyang Yu, Xiaobin Jiang. (2023) Tailored hydrogel composite membrane for the regulated crystallization of monosodium urate monohydrate within coffee’s metabolites system. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648 (365). [PMID:37301161] |
5. Su Zhou, Jiaying Yang, Yani Pan, Xinyu Feng, Hao Hu, Shicheng Ma, Cansong Ou, Fangyuan Fan, Shuying Gong, Yuefei Wang, Ping Chen, Qiang Chu. (2023) Pu’ er raw tea extract alleviates DSS-induced colitis in mice by restoring intestinal barrier function and maintaining gut microbiota homeostasis. Food Bioscience, 53 (102750). [PMID:] |
6. Jianhui Zhu, Jingyang Yu, Bingjie Zhang, Changsheng Li, Jianli Wang, Jiawen Ji, Desheng Liu, Rumin Gao, Jianzhang Li, Yongqiang Ma. (2023) Hydrophobic-action-driven removal of six organophosphorus pesticides from tea infusion by modified carbonized bacterial cellulose. FOOD CHEMISTRY, 412 (135546). [PMID:36716625] |
7. Xiao-Hua Zhang, Hui-Na Cui, Jing-Jing Zheng, Xiang-Dong Qing, Kai-Long Yang, Ya-Qian Zhang, Lu-Meng Ren, Le-Yuan Pan, Xiao-Li Yin. (2023) Discrimination of the harvesting season of green tea by alcohol/salt-based aqueous two-phase systems combined with chemometric analysis. FOOD RESEARCH INTERNATIONAL, 163 (112278). [PMID:36596188] |
8. Hansen Yang, Zhimiao Wang, Hualiang An, Qiusheng Yang, Wei Xue, Fang Li, Yanji Wang. (2022) Catalyst-free N-methylation of 3-methylxanthine with dimethyl carbonate in water: green synthesis of theobromine. NEW JOURNAL OF CHEMISTRY, 46 (27): (12934-12940). [PMID:] |
9. Zhang Hongding, Wu Sifei, Xing Zhenhua, Gao Man, Sun Mengwei, Wang Jiaoyu, Wang Hai-Bo. (2022) Green synthesis of carbon nanodots for direct and rapid determination of theophylline through fluorescence turn on–off strategy. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128 (4): (1-10). [PMID:] |
10. Hui-Wen Gu, Xiao-Li Yin, Tian-Qin Peng, Yuan Pan, Hui-Na Cui, Zhi-Quan Li, Weiqing Sun, Baomiao Ding, Xian-Chun Hu, Zi-Hong Zhang, Zhi Liu. (2022) Geographical origin identification and chemical markers screening of Chinese green tea using two-dimensional fingerprints technique coupled with multivariate chemometric methods. FOOD CONTROL, 135 (108795). [PMID:] |
11. Zhenkun Mao,Changjun Hu,Zhentao Li,Zilin Chen. (2019-06-19) A reversed-phase/hydrophilic bifunctional interaction mixed-mode monolithic column with biphenyl and quaternary ammonium stationary phases for capillary electrochromatography.. The Analyst, 144 ((14)): (4386-4394). [PMID:31210197] |