Patent Blue VF - Dye content 50 % , CAS No.129-17-9

CAS: 129-17-9 Cat. No.: P107927 Molecular Weight: 566.66 Beilstein Registry Number: 4108121 EC Number: 204-934-1

GRADE & PURITY Dye content 50 %

Synonyms

Hexacol Blue VRS | AKOS000283042 | FH1929ICIT | Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, sodium salt | Tox21_302151 | A888892 | Acid blue 1 | Kiton Pure Blue V FQ | Lissamine turquoise V

Storage

Room temperature

Shipped In

Normal

Overview

Patent Blue VF is also known as patent blue violet, Acid blue 1. Color Index Number: 42045
A polysulfated aromatic dye

Specifications

Synonyms

Hexacol Blue VRS | AKOS000283042 | FH1929ICIT | Hydrogen (4-(4-(diethylamino)-2', 4'-disulphonatobenzhydrylidene)cyclohexa-2, 5-dien-1-ylidene)diethylammonium, sodium salt | Tox21_302151 | A888892 | Acid blue 1 | Kiton Pure Blue V FQ | Lissamine turquoise V

Specifications & Purity

Dye content 50 %

Biochemical and Physiological Mechanisms

Polysulfated aromatic dye. extinction/308-314 nm, H2O ≥7500 extinction/408-414 nm, H2O ≥5300 extinction/635-641 nm, H2O ≥50000 λmax 635 nm (2nd) λmax-410 nm

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 488180820
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180820
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate
• InChIKey: SJEYSFABYSGQBG-UHFFFAOYSA-M
• INCHI: 1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: BP6830000
• Molecular Weight: 566.66
• Beilstein: 4108121
• Reaxy-Rn: 3883556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3883556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Aniline and substituted anilines Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic zwitterion - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: organic molecular entity

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)

Discover Target: VDR

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HepG2 (196354 Activities)

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

Discover Target: KDM4A

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

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

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

Discover Target: IDH1

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PGK1 Tchem Phosphoglycerate kinase (287 Activities)

Discover Target: PGK1

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Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Discover Target: Nfe2l2

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Phosphoglycerate kinase, glycosomal (2184 Activities)

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

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/ml at 20 °C), 2-methoxyethanol (30 mg/ml), ethanol (7 mg/ml), alcohol (partly), and EGME (30 mg/ml).
• Molecular Weight: 566.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 566.152 Da
• Monoisotopic Mass: 566.152 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1040.000
• 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: 2

XLogP3

References

1. Amjad Hussain Memon, Bin Wei, Saira Shams, Yucui Jiang, Mengzhao Jiao, Mingming Su, Hao Liang.  (2022)  Construction of robust bienzyme-mimicking nanocatalysts for dye degradation by self-assembly of hematin, metal ions, and nucleotides.  Catalysis Science & Technology,  12  (9): (2846-2855).  [PMID:] [10.1039/D1CY01125A]

2. Chen Yuan, Zhang Shengchang, Jiang Chunhui, Zhong Tianhaoyue, Su Zexi, Xu Qibin, Jiang Mengjin, Liu Pengqing.  (2022)  In-situ immobilization of titanium dioxide on poly (ether ether ketone) hollow fiber membranes and the effect of pH level on the photo-removal process of dyes.  JOURNAL OF MATERIALS SCIENCE,  57  (4): (2483-2501).  [PMID:] [10.1007/s10853-021-06789-y]

3. R. X. Niu, J. Y. He, B. Long, D. Q. Wang, H. Song, C. Wang, G. M. Qu.  (2018)  Adsorption, wetting, foaming, and emulsification properties of mixtures of nonylphenol dodecyl sulfonate based on linear alpha-olefin and heavy alkyl benzene sulfonate.  JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01932691.2017.1383267]

4. Ruixia Niu, Daqiang Wang, Biao Long, Hua Song, Chao Wang, Jingling Wang, Junyao He.  (2017)  Salinity tolerance, adsorption, and emulsification properties of nonylphenol alkyl sulphonates derived from bi-component linear alpha olefin.  CANADIAN JOURNAL OF CHEMICAL ENGINEERING,  95  (11): (2073-2077).  [PMID:] [10.1002/cjce.22836]

5. Ruixia Niu, Jingling Wang, Wenyi Wang, Biao Long, Hua Song, Chao Wang, Daqiang Wang, Lingzhi Liao.  (2017)  Surface/Interfacial Tension, Wettability and Foaming Properties of Bi-Component Nonylphenol Alkyl Sulfonates based on Linear Alpha Olefin.  TENSIDE SURFACTANTS DETERGENTS,  54  (2): (165-170).  [PMID:] [10.3139/113.110485]