Azure II - Biological stain , CAS No.37247-10-2

CAS: 37247-10-2 Cat. No.: A100311 Formula: C₁₆H₁₈N₃S · C₁₅H₁₆N₃S ·2 Cl Molecular Weight: 625.68 EC Number: 609-371-9

GRADE & PURITY Biological Stain

Synonyms

Methylene Azure II

Storage

Desiccated

Shipped In

Normal

Overview

A heterotricyclic organic dye.

Specifications

Synonyms

Methylene Azure II

Specifications & Purity

Biological stain

Storage

Desiccated

Shipped In

Normal

Grade

Biological Stain

Names and Identifiers

Pubchem Sid

508813204

Canonical Smiles

CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-].[Cl-]

IUPAC Name

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium;dichloride

InChIKey

YOWZJZJLXUQHGF-UHFFFAOYSA-M

INCHI

1S/C16H18N3S.C15H15N3S.2ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h5-10H,1-4H3;4-9H,1-3H3;2*1H/q+1;;;/p-1

Isomeric SMILES

CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-].[Cl-]

WGK Germany

3

Molecular Weight

625.68

Reaxy-Rn

28060492

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28060492&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Dialkylarylamines Secondary alkylarylamines Benzenoids Secondary ketimines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzothiazine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Secondary aliphatic/aromatic amine - Benzenoid - Heteroaromatic compound - Secondary ketimine - Tertiary amine - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

• Solubility: Soluble in water (40 mg/ml), and ethanol (20 mg/ml).
• Melt Point(°C): 185 °C
• Molecular Weight: 625.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 624.166 Da
• Monoisotopic Mass: 624.166 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 980.000
• 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: 4

XLogP3