Azure II - BR , CAS No.37247-10-2

CAS: 37247-10-2 Cat. No.: A1372293 Molecular Weight: 625.68 EC Number: 609-371-9

GRADE & PURITY BR

Synonyms

Methylene Azure II

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

A heterotricyclic organic dye.

Specifications

Synonyms

Methylene Azure II

Specifications & Purity

BR

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• 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

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