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· · COA & SDS Disponible para cada producto · Same-day shipping on in-stock items 1,3-Dimethyl-8-phenylxanthine - ≥95% , CAS No.961-45-5
Synonyms
AKOS015905559 | PD015130 | 1,3-Dimethyl-8-phenylxanthine | LP00917 | NCGC00015807-01 | Lopac0_000917 | NCGC00094228-02 | PDSP2_000325 | SR-01000076062 | SDCCGSBI-0050892.P002 | HMS3262H16
Shipped In
Ice chest + Ice pads
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Why this grade ≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at -20°C Ships Ice chest + Ice pads 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.
Descripción general Selective A1 adenosine receptor antagonist.
Specifications Sinónimos
AKOS015905559 | PD015130 | 1, 3-Dimethyl-8-phenylxanthine | LP00917 | NCGC00015807-01 | Lopac0_000917 | NCGC00094228-02 | PDSP2_000325 | SR-01000076062 | SDCCGSBI-0050892.P002 | HMS3262H16
Especificaciones y pureza
≥95%
Condiciones de almacenamiento de almacenamiento
Store at -20°C
Enviado en
Ice chest + Ice pads
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
Propiedades del producto pKa pKa: 8.06 (Predicted), pKa: 1.14 (Predicted) Datos Ki Adenosine A1 receptor: Ki= 3.1 nM (bovine); Adenosine A1 receptor: Ki= 13 nM (rat); Adenosine A2a receptor: Ki= 400 nM (guinea pig); Adenosine A2B-R receptor: Ki= 415 nM (human); Adenosine A2a receptor: Ki= 830 nM (rat)
Nombres e identificadores Sonrisas canónicas CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3 IUPAC Name 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione InChIKey PJFMAVHETLRJHJ-UHFFFAOYSA-N INCHI 1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15) Isómeros SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3 WGK Alemania 3 RTECS UO8445700 Peso molecular 256.26 Beilstein 261704 Reaxy-Rn 261704 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=261704&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 Clase Imidazopyrimidines Subclass Purines and purine derivatives Intermediate Tree Nodes Not available Direct Parent Xanthines Alternative Parents Phenylimidazoles 6-oxopurines Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents 2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound Descripción 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.
Estructura 3D Objetivos asociados (humanos) Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Solubilidad Soluble in 1N NaOH:Ethanol (1:3) (50 mg/ml), and water (slightly). Índice de refracción n20D1.64 (Predicted) Punto de ebullición (°C) ~517.7° C at 760 mmHg (Predicted) (tautomer) Punto de fusión (°C) >300° C Peso molecular 256.260 g/mol XLogP3 2.200 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 1 Exact Mass 256.096 Da Monoisotopic Mass 256.096 Da Topological Polar Surface Area 69.300 Ų Heavy Atom Count 19 Formal Charge 0 Complexity 394.000 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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