8-ブロモテオフィリン - ≥98% , CAS No.10381-75-6

CAS: 10381-75-6 Cat. No.: B152259 分子式: C₇H₇BrN₄O₂ 分子量: 259.06 EC番号: 233-846-6

GRADE & PURITY ≥98%

Synonyms

DTXSID7044768 | W-108837 | AKOS001283003 | EINECS 233-846-6 | SR-01000479300 | STK803299 | 8-bromo-1,3-dimethyl-3,7-dihydro-1H-pyrine-2,6-dione | 1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl- | 8-bromanyl-1,3-dimethyl-7H-purine-2,6-dione | SY0235

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

DTXSID7044768 | W-108837 | AKOS001283003 | EINECS 233-846-6 | SR-01000479300 | STK803299 | 8-bromo-1,3-dimethyl-3,7-dihydro-1H-pyrine-2,6-dione | 1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl- | 8-bromanyl-1,3-dimethyl-7H-purine-2,6-dione | SY0235

仕様と純度

≥98%

保管条件

Room temperature

入荷

ノーマル

純度

≥98%

名前と識別子

パブケム・シド

488181439

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181439

カノニカル・スマイル

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br

IUPAC Name

8-bromo-1,3-dimethyl-7H-purine-2,6-dione

InChIKey

SKTFQHRVFFOHTQ-UHFFFAOYSA-N

INCHI

1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

異性体SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br

分子量

259.06

Reaxy-Rn

203069

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=203069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Aryl bromides Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aryl bromide - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

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Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 295 °C(dec.)
• 分子量: 259.060 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 257.975 Da
• Monoisotopic Mass: 257.975 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 10381-75-6, the molecular formula is C7H7BrN4O2, and the molecular weight is 259.06 g/mol. InChIKey SKTFQHRVFFOHTQ-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.