Methyl blue - AR , CAS No.28983-56-4

CAS: 28983-56-4 Cat. No.: M100199 Formula: C₃₇H₂₇N₃Na₂O₉S₃ Molecular Weight: 799.8 EC Number: 249-352-9

GRADE & PURITY AR

Synonyms

Sodium 4-((4-((4-((4-sulfonatophenyl)amino)phenyl)(4-((4-sulfophenyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)amino)benzenesulfonate | C.I. Acid Blue 93 | SY102209 | disodium 4-{[(4Z)-4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)a

Storage

Desiccated

Shipped In

Normal

Overview

Methyl Blue is a histology dye commonly used to stain collagen blue in tissue sections. The compound has been determined useful as a vital dye for interocular observations. Methyl Blue has been incorporated in Sabouraud agar for the identification of Candida albicans strains. The compound has also been incorporated in other histology staining procedures such as Mallory’s connective tissue stain.
A histology stain for collagen in tissue sections

Specifications

Synonyms

Sodium 4-((4-((4-((4-sulfonatophenyl)amino)phenyl)(4-((4-sulfophenyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)amino)benzenesulfonate | C.I. Acid Blue 93 | SY102209 | disodium 4-{[(4Z)-4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)a

Specifications & Purity

AR

Biochemical and Physiological Mechanisms

Methyl Blue is considered as a xenobiotic compound and has antiseptic property. It is useful in polychrome staining. Methyl blue is mostly used for staining samples in histology and microbiology. It is also useful as a model to reveal the role of catalyst

Storage

Desiccated

Shipped In

Normal

Grade

AR

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

Canonical Smiles

C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate

InChIKey

MCPLVIGCWWTHFH-UHFFFAOYSA-L

INCHI

1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Isomeric SMILES

C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]

WGK Germany

3

Molecular Weight

799.8

Reaxy-Rn

11050090

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11050090&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 Aniline and substituted anilines Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Secondary amines Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary amine - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic sodium salt - Organic salt - Organic nitrogen compound - Organic oxygen compound - 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 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

Chemical and Physical Properties

• Solubility: Soluble in water (1 mg/ml).
• Molecular Weight: 799.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 799.07 Da
• Monoisotopic Mass: 799.07 Da
• Topological Polar Surface Area: 230.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1620.000
• 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

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