C.I. Basic Blue 54 , CAS No.38901-83-6

CAS: 38901-83-6 Cat. No.: C668079 Formule: C₁₇H₁₉N₄OS⁺ Poids moléculaire: 327.4

Synonyms

Basic Blue 54 | C.I. Basic Blue 54 | 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline | C.I. 11052 | DTXSID50192146 | BDBM50363721 | Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-

Storage

Room temperature

Specifications

Synonymes

Basic Blue 54 | C.I. Basic Blue 54 | 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline | C.I. 11052 | DTXSID50192146 | BDBM50363721 | Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-

Conditions de stockage de stockage

Room temperature

Propriétés du produit

• ALogP: 4.7

Noms et identifiants

• Sourires canoniques: C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
• IUPAC Name: 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
• InChIKey: WVUKFQBBZVBJRZ-UHFFFAOYSA-N
• INCHI: 1S/C17H19N4OS/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17/h5-11H,1-4H3/q+1
• Isomères SMILES: C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
• Poids moléculaire: 327.4
• Reaxy-Rn: 4157102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4157102&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Dialkylarylamines Anisoles Aniline and substituted anilines Alkyl aryl ethers Thiazoles Heteroaromatic compounds Azo compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azo compound - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 327.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 327.128 Da
• Monoisotopic Mass: 327.128 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 411.000
• 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: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 38901-83-6, the molecular formula is C17H19N4OS?, and the molecular weight is 327.4 g/mol. InChIKey WVUKFQBBZVBJRZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.