Azure KX , CAS No.4499-01-8

CAS: 4499-01-8 Cat. No.: A667976 Fórmula: C₂₃H₁₂Cl₂N₆Na₂O₈S₂ Peso molecular: 681.4 Número CE: 224-797-1

Synonyms

Azure KX|PSB-1011 sodium|Disodium reactive blue 4|Procion Brilliant Blue M-RS|C.i. reactive Blue 4, disodium salt|2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt|2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)|2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt|Disodium 1-Amino-4-[3-(4,6-dichloro[1,3,5]triazine-2-ylamino)-4-sulfophenylamino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate|disodium 1-amino-4-3-(4,6-dichloro-1,3,5-triazin-2-yl)amino-4-sulphonatoanilino-9,10-2H-9,10-dioxoanthracene-2-sulphonate|Reactive Sky Blue KKh|Disodium 1-amino-4-(3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulphonatoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate|Reactive Brilliant Blue KKh|Modr Brilantni Ostazinova S-R [Czech]|disodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulphonatoanilino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate|Modr Brilantni Ostazinova S-R|REACTIVE BRILLIANT SKY BLUE|PSB-1011|2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,1 0-dihydro-9,10-dioxo-, disodium salt|2-Anthraquinonesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-, disodium salt|Benzenesulfonic acid, 2-(4,6-dichloro-s-triazin-2-ylamino)-4-(4-amino-3-sulfo-1-anthraquinonylamino)-, disodium salt|2Na 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulphonatoanilino]-9,10-2H-9,10-dioxoanthracene-2-sulphonate|disodium;1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate|Sodium 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfonatophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

Storage

Room temperature

Especificações

Sinónimos

Azure KX | PSB-1011 sodium | Disodium reactive blue 4 | Procion Brilliant Blue M-RS | C.i. reactive Blue 4, disodium salt | 2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt | 2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2 Show more

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

IUPAC Name

disodium;1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate

InChIKey

DHHMYWVFMSHEIP-UHFFFAOYSA-L

INCHI

1S/C23H14Cl2N6O8S2.2Na/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2

SMILES isoméricas

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

Peso molecular

681.4

Reaxy-Rn

6996997

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6996997&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Aryl ketones Aminotriazines Chloro-s-triazines Aryl chlorides Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Secondary amines Organic metal halides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Aryl ketone - Aniline or substituted anilines - Amino-1,3,5-triazine - Chloro-s-triazine - Halo-s-triazine - Aminotriazine - Triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Ketone - Organic metal halide - Azacycle - Organic alkali metal salt - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic sodium salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Primary amine - Organopnictogen compound - Amine - Organic salt - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)

Discover Target: P2RY6

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

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

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

P2RX1 Tchem P2X purinoceptor 1 (328 Activities)

Discover Target: P2RX1

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

P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)

Discover Target: P2RY4

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

P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)

Discover Target: P2RY2

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

Alvos associados (não humanos)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 681.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 679.933 Da
• Monoisotopic Mass: 679.933 Da
• Topological Polar Surface Area: 254.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1200.000
• 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: 3

XLogP3

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4499-01-8, the molecular formula is C23H12Cl2N6Na2O8S2, and the molecular weight is 681.4 g/mol. InChIKey DHHMYWVFMSHEIP-UHFFFAOYSA-L.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.