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· · COA & SDS available for every product · Same-day shipping on in-stock items 8-Chlorotheophylline - ≥98% , CAS No.85-18-7
Synonyms
A841253 | NSC 6113 | 8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione | 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 8-Chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione | 8-chloro-1,3-dimethyl-3,7-d
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
A841253 | NSC 6113 | 8-Chloro-1, 3-dimethyl-1H-purine-2, 6(3H, 7H)-dione | 8-Chloro-1, 3-dimethyl-2, 6(1H, 3H)-purinedione | 8-Chloro-1, 3-dimethyl-3, 7-dihydro-1H-purine-2, 6-dione | 8-Chloro-1, 3-dimethyl-3, 7-dihydro-purine-2, 6-dione | 8-chloro-1, 3-dimethyl-3, 7-d
Specifications & Purity
≥98%
Names and Identifiers Pubchem Sid 488181154 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488181154 Canonical Smiles CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl IUPAC Name 8-chloro-1,3-dimethyl-7H-purine-2,6-dione InChIKey RYIGNEOBDRVTHA-UHFFFAOYSA-N INCHI 1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) Isomeric SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl RTECS XH5063000 Molecular Weight 214.61 Beilstein 26473 Reaxy-Rn 203068 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=203068&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Imidazopyrimidines Subclass Purines and purine derivatives Intermediate Tree Nodes Not available Direct Parent Xanthines Alternative Parents 6-oxopurines Alkaloids and derivatives Pyrimidones Aryl chlorides Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aryl chloride - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. External Descriptors organochlorine compound - purines Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility Solubility in Sodium hydroxide solution almost transparency Melt Point(°C) 290 °C Molecular Weight 214.610 g/mol XLogP3 0.900 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 0 Exact Mass 214.026 Da Monoisotopic Mass 214.026 Da Topological Polar Surface Area 69.300 Ų Heavy Atom Count 14 Formal Charge 0 Complexity 297.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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