1-Hydroxyanthraquinone - ≥95% , CAS No.129-43-1

CAS: 129-43-1 Cat. No.: H124338 分子式: C₁₄H₈O₃ 分子量: 224.22 Beilstein Registry Number: 8338 EC番号: 204-946-7

GRADE & PURITY ≥95%

Synonyms

InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15 | 9, 1-hydroxy- | AKOS015856426 | 1-hydroxy-anthracene-9,10-dione | 1-hydroxyanthracene-9,10-dione | O10414 | EINECS 204-946-7 | GS-3366 | .alpha.-Hydroxyanthraquinone | 4-hydroxya

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15 | 9, 1-hydroxy- | AKOS015856426 | 1-hydroxy-anthracene-9,10-dione | 1-hydroxyanthracene-9,10-dione | O10414 | EINECS 204-946-7 | GS-3366 | .alpha.-Hydroxyanthraquinone | 4-hydroxya

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• パブケム・シド: 488180821
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180821
• カノニカル・スマイル: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
• IUPAC Name: 1-hydroxyanthracene-9,10-dione
• InChIKey: BTLXPCBPYBNQNR-UHFFFAOYSA-N
• INCHI: 1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
• 異性体SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
• RTECS: CB7178000
• 分子量: 224.22
• Beilstein: 8338
• Reaxy-Rn: 1912751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912751&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• External Descriptors: a hydroxyanthraquinone

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）

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

DU-145 (51482 Activities)

Explore this target

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

MCF7 (126967 Activities)

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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）

Trichoplusia ni (986 Activities)

Explore this target

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）: 198°C
• 分子量: 224.210 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 224.047 Da
• Monoisotopic Mass: 224.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 349.000
• 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

参考文献

1. Jiale Ding, Zengduo Cui, Ningning Dong, Bolong Li, Yunhe Zhang, Jun Wang, Zhenhua Jiang.  (2020)  Enhanced optical limiting properties of composite films consisting of hyperbranched phthalocyanine and polyphenylsulfone with high linear transmittance.  SYNTHETIC METALS,      [PMID:] [10.1016/j.synthmet.2020.116405]

2. Bolong Li, Zengduo Cui, Yuping Han, Jiale Ding, Zhenhua Jiang, Yunhe Zhang.  (2020)  Novel axially substituted lanthanum phthalocyanines: Synthesis, photophysical and nonlinear optical properties.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2020.108407]

3. Xiao-Fei Shang, Zhong-Min Zhao, Jun-Cai Li, Guan-Zhou Yang, Ying-Qian Liu, Li-Xia Dai, Zhi-Jun Zhang, Zhi-Gang Yang, Xiao-Lou Miao, Cheng-Jie Yang, Ji-Yu Zhang.  (2019)  Insecticidal and antifungal activities of Rheum palmatum L. anthraquinones and structurally related compounds.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2019.05.055]