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· · COA & SDS available for every product · Same-day shipping on in-stock items 7-(2-Chloroethyl)theophylline - ≥98%(HPLC)(T) , CAS No.5878-61-5
Synonyms
Spectrum_001908 | 7-(beta-Chloroethyl)theophylline | 1,3-Dimethyl-7-(beta-chloroethyl)xanthine | 1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- | 7-(2-Chloroethyl)-1,3-dimethylxanthine | HMS2268J18 | SPBio_001833 | A869362 | BRD-K52592505-001-02
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Why this grade ≥98%(HPLC)(T) 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
Spectrum_001908 | 7-(beta-Chloroethyl)theophylline | 1, 3-Dimethyl-7-(beta-chloroethyl)xanthine | 1H-Purine-2, 7-(2-chloroethyl)-3, 7-dihydro-1, 3-dimethyl- | 7-(2-Chloroethyl)-1, 3-dimethylxanthine | HMS2268J18 | SPBio_001833 | A869362 | BRD-K52592505-001-02
Specifications & Purity
≥98%(HPLC)(T)
Names and Identifiers Pubchem Sid 488179642 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488179642 Canonical Smiles CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl IUPAC Name 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N INCHI 1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3 Isomeric SMILES CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl Molecular Weight 242.66 Reaxy-Rn 251755 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=251755&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 N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Alkyl chlorides Organooxygen compounds Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl chloride - 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 Not available 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 Melt Point(°C) 125℃ Molecular Weight 242.660 g/mol XLogP3 0.100 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 2 Exact Mass 242.057 Da Monoisotopic Mass 242.057 Da Topological Polar Surface Area 58.400 Ų Heavy Atom Count 16 Formal Charge 0 Complexity 325.000 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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