Disperse Blue 1 - analytical standard , CAS No.2475-45-8

CAS: 2475-45-8 Cat. No.: D114103 Molecular Weight: 268.27 Beilstein Registry Number: 925672 EC Number: 219-603-7

GRADE & PURITY Analytical standard

Synonyms

diacellition fast blue r | Kayalon Fast Blue BR | Artisil Blue SAP | disperse blue no. 1 | Acetate Blue 6 | Celliton Blue Extra | 1,4,5,8-Tetraamino-9,10-anthracenedione | Sapphire8145 | Serinyl Blue 2G | 9, 1,4,5,8-tetraamino- | Anthraquinone, 1,4,5,8-te

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

diacellition fast blue r | Kayalon Fast Blue BR | Artisil Blue SAP | disperse blue no. 1 | Acetate Blue 6 | Celliton Blue Extra | 1, 4, 5, 8-Tetraamino-9, 10-anthracenedione | Sapphire8145 | Serinyl Blue 2G | 9, 1, 4, 5, 8-tetraamino- | Anthraquinone, 1, 4, 5, 8-te

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N
• IUPAC Name: 1,4,5,8-tetraaminoanthracene-9,10-dione
• InChIKey: JSFUMBWFPQSADC-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
• Isomeric SMILES: C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N
• WGK Germany: 3
• RTECS: CB0540000
• Molecular Weight: 268.27
• Beilstein: 925672
• Reaxy-Rn: 925672
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=925672&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 Vinylogous amides Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - Vinylogous amide - Ketone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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: anthraquinone

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-18 (11577 Activities)

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HOP-92 (41141 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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KM-20L2 (14967 Activities)

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LOX IMVI (44321 Activities)

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Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 268.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 268.096 Da
• Monoisotopic Mass: 268.096 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 365.000
• 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