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

CAS: 37247-10-2 Cat. No.: A1372293 Peso molecular: 625.68 Número EC: 609-371-9

GRADE & PURITY BR

Synonyms

Methylene Azure II

Storage

Room temperature,Desiccated

Shipped In

Normal

Descripción general

A heterotricyclic organic dye.

Specifications

Sinónimos

Methylene Azure II

Especificaciones y pureza

BR

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 3
• Peso molecular: 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
    • Clase Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (40 mg/ml), and ethanol (20 mg/ml).
• Punto de fusión (°C): 185 °C
• Peso molecular: 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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