(R)-N-((S)-1-Phenylethyl)quinuclidin-3-amine dihydrochloride - ≥95% , CAS No.120570-09-4

CAS: 120570-09-4 Cat. No.: R1326691 Número EC: 624-771-3 PubChem CID: 16213716

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=CC=C1)NC2CN3CCC2CC3.Cl.Cl
• IUPAC Name: (3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
• InChIKey: BABMCKVVGDIUCA-XPTKPXFUSA-N
• INCHI: 1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m0../s1
• Isómeros SMILES: C[C@@H](C1=CC=CC=C1)N[C@H]2CN3CCC2CC3.Cl.Cl
• CAS alternativo: 120570-09-4,128311-06-8
• PubChem CID: 16213716

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Aralkylamines Aminopiperidines Benzene and substituted derivatives Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidine - Aralkylamine - 3-aminopiperidine - Benzenoid - Piperidine - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• 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: 303.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 302.132 Da
• Monoisotopic Mass: 302.132 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3