Aniline Blue, sodium salt - Biological stain , CAS No.28631-66-5

CAS: 28631-66-5 Cat. No.: A111200 Molecular Weight: 737.72 EC Number: 249-113-9

GRADE & PURITY Biological Stain

Synonyms

C.I. Acid Blue 22 | sodium 2-amino-3-methyl-5-((E)-((E)-4-(4-sulfonatophenylimino)cyclohexa-2,5-dienylidene)(4-(4-sulfophenylamino)phenyl)methyl)benzenesulfonate | disodium;2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohex

Storage

Room temperature

Shipped In

Normal

Overview

Aniline blue is used to stain collagen fibers in tissue sections using the Masson′s trichrome protocol for staining multiple components. Collagen is stained blue by this method.

Specifications

Synonyms

C.I. Acid Blue 22 | sodium 2-amino-3-methyl-5-((E)-((E)-4-(4-sulfonatophenylimino)cyclohexa-2, 5-dienylidene)(4-(4-sulfophenylamino)phenyl)methyl)benzenesulfonate | disodium;2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohex

Specifications & Purity

Biological stain

Storage

Room temperature

Shipped In

Normal

Grade

Biological Stain

Names and Identifiers

• Pubchem Sid: 488203006
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488203006
• Canonical Smiles: CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• InChIKey: XOSXWYQMOYSSKB-UHFFFAOYSA-L
• INCHI: 1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]
• Alternate CAS: 8004-91-9
• Molecular Weight: 737.72
• Reaxy-Rn: 60338171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60338171&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 Aminotoluenes Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Secondary amines Propargyl-type 1,3-dipolar organic compounds Primary amines Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Aminotoluene - Aniline or substituted anilines - Toluene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary ketimine - Azomethine - Ketimine - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Primary amine - Organosulfur compound - Organonitrogen compound - Imine - Amine - 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: 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

• Molecular Weight: 737.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 737.055 Da
• Monoisotopic Mass: 737.055 Da
• Topological Polar Surface Area: 244.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1520.000
• 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

XLogP3

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