4,4-Dihydroxystilbene - ≥95% , CAS No.659-22-3

CAS: 659-22-3 Cat. No.: D331689 分子式: C₁₄H₁₂O₂ 分子量: 212.24 Beilstein Registry Number: 2048565 EC番号: 211-530-9

GRADE & PURITY ≥95%

Synonyms

AKOS000278359 | Phenol, 4,4'-(1,2-ethenediyl)bis-, (E)- | EC-000.1580 | Phenol, 4,4'-(1E)-1,2-ethenediylbis- | p,p'-Dihydroxystilbene | 4,4'-Dioxystilbene | 921UXX4IZL | 4,4'-(ethene-1,2-diyl)diphenol | 6DRS5V9W5C | NSC4184 | NSC-4184 | 4,4 inverted excla

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

AKOS000278359 | Phenol, 4,4'-(1,2-ethenediyl)bis-, (E)- | EC-000.1580 | Phenol, 4,4'-(1E)-1,2-ethenediylbis- | p,p'-Dihydroxystilbene | 4,4'-Dioxystilbene | 921UXX4IZL | 4,4'-(ethene-1,2-diyl)diphenol | 6DRS5V9W5C | NSC4184 | NSC-4184 | 4,4 inverted excla

仕様と純度

≥95%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

製品の性質

• pKa: pKa: 9.82 (Predicted)

名前と識別子

• パブケム・シド: 508809177
• カノニカル・スマイル: C1=CC(=CC=C1C=CC2=CC=C(C=C2)O)O
• IUPAC Name: 4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenol
• InChIKey: XLAIWHIOIFKLEO-OWOJBTEDSA-N
• INCHI: 1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+
• 異性体SMILES: C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)O)O
• 分子量: 212.24
• Beilstein: 2048565
• Reaxy-Rn: 2329460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329460&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Styrenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Diphenyl ethers, biphenyls, dibenzyls and stilbenes

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）

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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AR Tclin Androgen Receptor (11781 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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TRPV1 Tclin Vanilloid receptor (8273 Activities)

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Caco-2 (12174 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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HEK293 (82097 Activities)

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関連ターゲット（非人間）

PC-12 (7051 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO (Slightly), Methanol (Slightly)
• 屈折率: n20D1.73 (Predicted)
• 沸点（°C）: 386.01° C at 760 mmHg (Predicted)
• 融点（°C）: 294.5° C
• 分子量: 212.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1