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

CAS: 13324-20-4 Cat. No.: R335785 분자식: C₂₃H₁₄Cl₂N₆O₈S₂ 분자량: 637.43 Beilstein Registry Number: 602258 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

Dye content 35 %

생화학 및 생리적 메커니즘

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.

보관 조건

Protected from light,Room temperature

배송

Normal

제품 특성

pKa

pKa: -1.22 (Predicted), pKa: 0.49 (Predicted)

Ki 데이터

P2Y12: Ki= 17.1 μM (human)

이름과 식별자

Pubchem Sid

488182981

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182981

정식 스마일

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)

이성체 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 독일

2

RTECS

CB1030000

PubChem CID

25863

분자량

637.43

Beilstein

602258

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in water (45 mg/ml at 20° C).
• 감도: Light sensitive
• 굴절률: n20D1.78 (Predicted)
• 분자량: 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