Benocyclidine - Moligand™, ≥98% , CAS No.112726-66-6

CAS: 112726-66-6 Cat. No.: B165975 Formule: C₁₉H₂₅NS Poids moléculaire: 299.47

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

NCGC00024739-02 | Thionaphthene, 2-[1-[1-piperidyl]cyclohexyl]- | 1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine | 1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-piperidine | BPBio1_001135 | Caswell No. 261A | 1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine | NCGC000

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

NCGC00024739-02 | Thionaphthene, 2-[1-[1-piperidyl]cyclohexyl]- | 1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine | 1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-piperidine | BPBio1_001135 | Caswell No. 261A | 1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine | NCGC000

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4

IUPAC Name

1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

InChIKey

RGSVXQJPSWZXOP-UHFFFAOYSA-N

INCHI

1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

Isomères SMILES

C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4

WGK Allemagne

3

Poids moléculaire

299.47

Reaxy-Rn

4235947

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4235947&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes Cyclohexylamines Aralkylamines Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Cyclohexylamine - Aralkylamine - Piperidine - Benzenoid - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• External Descriptors: piperidines - tertiary amino compound - 1-benzothiophenes

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: 299.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 299.171 Da
• Monoisotopic Mass: 299.171 Da
• Topological Polar Surface Area: 31.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 343.000
• 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