N-cyclohexyl-1,3-benzothiazol-2-amine - ≥95% , CAS No.28291-75-0

CAS: 28291-75-0 Cat. No.: N340738 Peso molecular: 232.35 Número EC: 844-374-0

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCC(CC1)NC2=NC3=CC=CC=C3S2
• IUPAC Name: N-cyclohexyl-1,3-benzothiazol-2-amine
• InChIKey: UPWPIFMHSFSVLE-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
• Isómeros SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2
• Peso molecular: 232.35
• Reaxy-Rn: 165080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=165080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Secondary alkylarylamines Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Secondary aliphatic/aromatic amine - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: n20D1.68 (Predicted)
• Punto de ebullición (°C): 367.96° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 136.25° C (Predicted)
• Peso molecular: 232.350 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.103 Da
• Monoisotopic Mass: 232.103 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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

Referencias

1. Wei Wang, Jing Zhang, Gefei Huang, Iweta Pryjomska-Ray, Dietrich A. Volmer, Zongwei Cai.  (2025)  Tire-additive chemicals and their derivatives in urban road dust: Spatial distributions, exposures, and associations with tire and road wear particles.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40024120] [10.1016/j.jhazmat.2025.137749]