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

CAS: 129-43-1 Cat. No.: H124338 Fórmula: C₁₄H₈O₃ Peso molecular: 224.22 Beilstein Registry Number: 8338 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488180821
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180821
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
• RTECS: CB7178000
• Peso molecular: 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
    • Clase Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

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MCF7 (126967 Activities)

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

Objetivos asociados (no humanos)

Trichoplusia ni (986 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 198°C
• Peso molecular: 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

Referencias

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]