RWJ-52353 Hydrochloride , CAS No.245744-13-2

CAS: 245744-13-2 Cat. No.: R1284942 PubChem CID: 71752148

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C=CS2)C(=C1)C3=CN=CN3.Cl
• IUPAC Name: 5-(6,7-dihydro-1-benzothiophen-4-yl)-1H-imidazole;hydrochloride
• InChIKey: LIHWQUZNTRDJFW-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2S.ClH/c1-2-8(10-6-12-7-13-10)9-4-5-14-11(9)3-1;/h2,4-7H,1,3H2,(H,12,13);1H
• Isómeros SMILES: C1CC2=C(C=CS2)C(=C1)C3=CN=CN3.Cl
• CAS alternativo: 245744-13-2
• PubChem CID: 71752148
• Términos de entrada MeSH: 4-(4-imdazo)-1,3-dimethyl-6,7-dihydrothianaphthene;RWJ 52353;RWJ-52353;RWJ52353

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Thiophenes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Imidazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• 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

• Peso molecular: 238.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.033 Da
• Monoisotopic Mass: 238.033 Da
• Topological Polar Surface Area: 56.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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: 2

XLogP3