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

CAS: 112726-66-6 Cat. No.: B165975 Formula: C₁₉H₂₅NS Peso molecolare: 299.47

QUALITÀ & PUREZZA 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

Specifiche

Sinonimi

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

Specifiche e purezza

Moligand™, ≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

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
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 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