Supracet Brilliant Red BD - ≥60% , CAS No.6373-93-9

CAS: 6373-93-9 Cat. No.: S701107 Molecular Weight: 372.4 EC Number: 228-923-6 PubChem CID: 80765

GRADE & PURITY ≥60%

Storage

Room temperature

Specifications

Specifications & Purity

≥60%

Storage

Room temperature

Purity

≥60%

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=C(S2)N=NC3=CC=C(C=C3)N(CCO)CCO
• IUPAC Name: 2-[N-(2-hydroxyethyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol
• InChIKey: SJZTZHPYEJPQME-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O3S/c1-25-15-6-7-16-17(12-15)26-18(19-16)21-20-13-2-4-14(5-3-13)22(8-10-23)9-11-24/h2-7,12,23-24H,8-11H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)N=C(S2)N=NC3=CC=C(C=C3)N(CCO)CCO
• PubChem CID: 80765
• Molecular Weight: 372.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Tertiary amine - Azo compound - 1,2-aminoalcohol - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - 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

Chemical and Physical Properties

• Molecular Weight: 372.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 372.126 Da
• Monoisotopic Mass: 372.126 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 442.000
• 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