Evans Blue - Moligand™, 10mM in DMSO , CAS No.314-13-6

CAS: 314-13-6 Cat. No.: E423255 Formula: C₃₄H₂₄N₆Na₄O₁₄S₄ Molecular Weight: 960.81 Beilstein Registry Number: 16(2)259 EC Number: 206-242-5

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

evans blue|314-13-6|Direct Blue 53|Evan's Blue|Azovan Blue|C.I. DIRECT BLUE 53|C.I. 23860|Dye Evans Blue|Evablin|Diazobleu|Geigy-blau 536|C.I. direct blue 53 tetrasodium salt|Diamine Sky Blue FF|Diazol Pure Blue BF|Geigy Blue 536, med|DTXSID9022815|Direct

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

evans blue | 314-13-6 | Direct Blue 53 | Evan's Blue | Azovan Blue | C.I. DIRECT BLUE 53 | C.I. 23860 | Dye Evans Blue | Evablin | Diazobleu | Geigy-blau 536 | C.I. direct blue 53 tetrasodium salt | Diamine Sky Blue FF | Diazol Pure Blue BF | Geigy Blue 536, med | DTXSID9022815 | Direct

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Evans blue is a non-permeating dye. In presence of plasma membrane damage, the dye enters in the cytoplasm and nucleus, thereby staining them blue. Evans blue is used for checking cell viability. It is also used to study BBB (blood-brain barrier) permeabi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Names and Identifiers

Pubchem Sid

528769925

Canonical Smiles

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]

IUPAC Name

tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

InChIKey

ATNOAWAQFYGAOY-UHFFFAOYSA-J

INCHI

1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

Isomeric SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]

WGK Germany

3

RTECS

QJ6440000

Molecular Weight

960.81

Beilstein

16(2)259

Reaxy-Rn

7110511

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7110511&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: 1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Toluenes Phenoxides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Primary amines Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - 2-naphthalene sulfonate - Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Organic salt - Organopnictogen compound - Organic oxide - Primary amine - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic sodium salt - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• External Descriptors: organic sodium salt

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)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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ATH-8 cell line (300 Activities)

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ENPP2 Tchem Autotaxin (2645 Activities)

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ENPP6 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 6 (69 Activities)

Discover Target: ENPP6

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

ENPP7 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 (69 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HSPD1 Tbio HSP60/HSP10 (366 Activities)

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TST Tchem Thiosulfate sulfurtransferase (144 Activities)

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Slc17a8 Vesicular glutamate transporter 3 (89 Activities)

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PTP1 Protein-tyrosine phosphatase 1 (26 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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groL GroEL/GroES (1042 Activities)

Discover Target: groL

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groEL 60 kDa chaperonin (64 Activities)

Discover Target: groEL

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 960.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 5
• Exact Mass: 959.982 Da
• Monoisotopic Mass: 959.982 Da
• Topological Polar Surface Area: 404.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1790.000
• 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: 5

XLogP3