Theobromine - analytical standard, ≥99.5% , CAS No.83-67-0

Name: Theobromine - analytical standard, ≥99.5% , CAS No.83-67-0
Brand: Aladdin Scientific
SKU: T106805
Availability: InStock

CAS: 83-67-0 Cat. No.: T106805 Summenformel: C₇H₈N₄O₂ Molekulargewicht: 180.16 Beilstein Registry Number: 16464 EG-Nummer: 201-494-2

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QUALITÄT & REINHEIT Analytical standard ? ≥99.5%

Synonyms

Storage

Room temperature

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Spezifikationen Namen und Kennungen Dokumentation Erweiterte Daten Taxonomic Classification 3D-Struktur Zugehörige Ziele (menschlich) Zugehörige Ziele (nicht menschlich) Wirkungsmechanismen Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm) Chemische und physikalische Eigenschaften FAQs und Artikel Citations of This Product Lösungsrechner Bewertungen Häufig gestellte Fragen

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Warum diese Qualität

analytical standard, ≥99.5% Analytischer Standard für empfindliche chromatographische und analytische Workflows, die minimale Basislinieninterferenzen erfordern.

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Room temperature Versand Normal. Genaue Spezifikationen finden Sie im chargenspezifischen COA.

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SDS, COA, Datenblatt und Spezifikationsblatt stehen zum Download bereit. Chargenspezifische COA über Chargennummernsuche abrufbar.

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Literaturbeleg

In 39 peer-reviewten Publikationen zu Chromatographie, organischer Synthese und Kreuzkupplungsreaktionen zitiert.

Spezifikationen

Synonyme

Spezifikationen & Reinheit

analytical standard, ≥99.5%

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Reinheit

≥99.5%

Namen und Kennungen

Pubchem Sid

504750892

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750892

Kanonisches Lächeln

CN1C=NC2=C1C(=O)NC(=O)N2C

IUPAC Name

3,7-dimethylpurine-2,6-dione

InChIKey

YAPQBXQYLJRXSA-UHFFFAOYSA-N

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)

Isomere SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

WGK Deutschland

RTECS

XH2275000

Molekulargewicht

180.16

Beilstein

16464

Reaxy-Rn

16464

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16464&ln=

Dokumentation

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Erweiterte Daten

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Klasse Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Klasse	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 Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
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 - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Beschreibung	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	a small molecule
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. DOI: 10.1186/s13321-016-0174-y

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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BCHE Cholinesterase (8742 Activities)

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Adora2b Adenosine A2 receptor (1828 Activities)

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Wirkungsmechanismen

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Datum	Artikel
L2215314	Certificate of Analysis	Jun 09, 2026	T106805
B2510095	Certificate of Analysis	Feb 12, 2025	T106805
H2111286	Certificate of Analysis	May 11, 2023	T106805

Chemische und physikalische Eigenschaften

Schmelzpunkt (°C)	345-350℃
Molekulargewicht	180.160 g/mol
XLogP3	-0.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.065 Da
Monoisotopic Mass	180.065 Da
Topological Polar Surface Area	67.200 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	267.000
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

FAQs und Artikel

Key Bioactive Constituents in Cocoa and the Scientific Basis of Their Effects

Categories: Technical Articles: Reagent Chemistry, Synthesis & Bioscience Guides

Tags:

A Panoramic Guide to Purines and Research Reagent Selection: Structural Hierarchy, Classification Map, Three Metabolic Pathways, and Typical Applications

Categories: Technical Articles: Reagent Chemistry, Synthesis & Bioscience Guides

Tags:

ATP Purine GTP

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What is the purity of this product?

This product is supplied at ≥99.5% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does analytical standard mean?

analytical standard is a defined analytical purity tier suitable for quantitative analytical methods. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. analytical standard is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 83-67-0, the molecular formula is C7H8N4O2, and the molecular weight is 180.16 g/mol. InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

📚 Zitationen nach Anwendung

Chromatography (HPLC / GC / TLC)14

Extraction & workup solvent18

Organic synthesis — reaction medium11

Other applications14

Crystallization & recrystallization3

Controlled-release & nanoparticle carrier1

Drug / compound screening4

Spectroscopy sample preparation9

Cytotoxicity screening1

Cell viability1

Cell proliferation1

Electrochemistry & battery electrolyte1

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