Reactive blue 4 - Dye content 35 % , CAS No.13324-20-4

CAS: 13324-20-4 Cat. No.: R335785 Molecular Weight: 637.43 Beilstein Registry Number: 602258 EC Number: 236-363-9 PubChem CID: 25863

GRADE & PURITY Dye content 35 %

Synonyms

C.I. 61205 | 1-Amino-4-[3-(4,6-dichlorotriazin-2-ylamino)-4-sulfophenylamino]anthraquinone-2-sulfonic acid

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Reactive blue 4 is an anthraquinone organic dye with an absorption maximum of 595 nm.

Specifications

Synonyms

C.I. 61205 | 1-Amino-4-[3-(4, 6-dichlorotriazin-2-ylamino)-4-sulfophenylamino]anthraquinone-2-sulfonic acid

Specifications & Purity

Dye content 35 %

Biochemical and Physiological Mechanisms

Reactive Blue 4 is an anthraquinone dye, as a single colorimetric chemosensor for sequential determination of multiple analytes with different optical responses in aqueous media. Reactive Blue 4 is phytotoxic, cytotoxic and genotoxic. Reactive Blue 4.

Storage

Protected from light, Room temperature

Shipped In

Normal

Product Properties

• pKa: pKa: -1.22 (Predicted), pKa: 0.49 (Predicted)
• Ki Data: P2Y12: Ki= 17.1 μM (human)

Names and Identifiers

• Pubchem Sid: 488182981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182981
• Canonical Smiles: 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
• IUPAC Name: 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
• InChIKey: RTLULCVBFCRQKI-UHFFFAOYSA-N
• INCHI: 1S/C23H14Cl2N6O8S2/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)
• Isomeric SMILES: 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
• WGK Germany: 2
• RTECS: CB1030000
• PubChem CID: 25863
• Molecular Weight: 637.43
• Beilstein: 602258

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: 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 Azacyclic compounds Secondary amines Organopnictogen compounds Organochlorides Organic oxides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Aryl ketone - Aniline or substituted anilines - Halo-s-triazine - Chloro-s-triazine - Amino-1,3,5-triazine - Aminotriazine - Aryl halide - 1,3,5-triazine - Monocyclic benzene moiety - Triazine - Aryl chloride - Heteroaromatic compound - Organic sulfonic acid or derivatives - Vinylogous amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Ketone - Secondary amine - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Solubility: Soluble in water (45 mg/ml at 20° C).
• Sensitivity: Light sensitive
• Refractive Index: n20D1.78 (Predicted)
• Molecular Weight: 637.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 635.969 Da
• Monoisotopic Mass: 635.969 Da
• Topological Polar Surface Area: 248.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1220.000
• 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. Xie Yifan, Feng Shuo, Deng Linxiao, Cai Aoran, Gan Liyu, Jiang Zifan, Yang Peng, Ye Guilin, Liu Zaiqing, Wen Li, Zhu Qing, Zhang Wanjun, Zhang Zhanpeng, Li Jiahe, Feng Zeyu, Zhang Chutian, Du Wenjie, Xu Lixin, Jiang Jun, Chen Xin, Zou Gang.  (2023)  Inverse design of chiral functional films by a robotic AI-guided system.  Nature Communications,  14  (1): (1-13).  [PMID:37794036] [10.1038/s41467-023-41951-x]

2. Tianlong Yu, Shixiang Lu, Wenguo Xu.  (2018)  A reliable filter for oil-water separation: Bismuth coated superhydrophobic/superoleophilic iron mesh.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2018.07.305]

3. Shiyue Bian, Chenjuan Zhou, Peiran Li, Jiyang Liu, Xiaoping Dong, Fengna Xi.  (2016)  Graphene Quantum Dots Decorated Titania Nanosheets Heterojunction: Efficient Charge Separation and Enhanced Visible-Light Photocatalytic Performance.  ChemCatChem,  9  (17): (3349-3357).  [PMID:] [10.1002/cctc.201601594]