1-Amino-4-hydroxyanthraquinone - ≥96% , CAS No.116-85-8

CAS: 116-85-8 Cat. No.: A407241 Molecular Weight: 239.23 Beilstein Registry Number: 14(3)652 EC Number: 204-163-0

GRADE & PURITY ≥96%

Synonyms

1-AMINO-4-HYDROXYANTHRAQUINONE|116-85-8|Disperse Red 15|C.I. Disperse Red 15|Calcosyn Pink B|1-amino-4-hydroxyanthracene-9,10-dione|Celutate Pink BN|Celutate Pink B|Nacelan Pink B|Amacel Pink B|Celutate Pink BY|Disperse Red 2S|Setacyl Pink 3B|Cibacet Red

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-AMINO-4-HYDROXYANTHRAQUINONE | 116-85-8 | Disperse Red 15 | C.I. Disperse Red 15 | Calcosyn Pink B | 1-amino-4-hydroxyanthracene-9, 10-dione | Celutate Pink BN | Celutate Pink B | Nacelan Pink B | Amacel Pink B | Celutate Pink BY | Disperse Red 2S | Setacyl Pink 3B | Cibacet Red

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488180753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180753
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)N
• IUPAC Name: 1-amino-4-hydroxyanthracene-9,10-dione
• InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)N
• RTECS: CB5600000
• Molecular Weight: 239.23
• Beilstein: 14(3)652
• Reaxy-Rn: 2216557
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2216557&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Vinylogous acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Vinylogous amide - Ketone - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: 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: 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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CSNK1A1 Tchem Casein kinase I alpha (2581 Activities)

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XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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PLEC Tbio Plectin (458 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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PGK1 Tchem Phosphoglycerate kinase (287 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Luciferase (58 Activities)

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dnaB Replicative DNA helicase (15 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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

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Eif4e Eukaryotic translation initiation factor 4E (654 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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rev Protein Rev (94 Activities)

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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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recA Protein RecA (2211 Activities)

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TIM23 Mitochondrial import inner membrane translocase subunit TIM23 (781 Activities)

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Grin1 Glutamate NMDA receptor (6467 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol, acetone, benzene.
• Melt Point(°C): 207-209°C
• Molecular Weight: 239.230 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 239.058 Da
• Monoisotopic Mass: 239.058 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 381.000
• 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

References

1. Shuai Zhang, Amjad Ali, Junfeng Su, Tinglin Huang, Min Li.  (2021)  Performance and enhancement mechanism of redox mediator for nitrate removal in immobilized bioreactor with preponderant microbes.  WATER RESEARCH,      [PMID:34861436] [10.1016/j.watres.2021.117899]