N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide - ≥97%(HPLC),≥99%(ee) , CAS No.852212-89-6

CAS: 852212-89-6 Cat. No.: N281617 Peso molecular: 344.4

GRADE & PURITY ≥97%(HPLC),≥99%(ee)

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%(HPLC), ≥99%(ee)

Información jurídica

Sold in collaboration with Daicel for research purposes only.

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%(HPLC), ≥99%(ee)

Nombres e identificadores

• Pubchem Sid: 488197706
• Sonrisas canónicas: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F)N
• IUPAC Name: N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide
• InChIKey: GIBMTDKHCXCSNA-ZIAGYGMSSA-N
• INCHI: 1S/C15H15F3N2O2S/c16-15(17,18)23(21,22)20-14(12-9-5-2-6-10-12)13(19)11-7-3-1-4-8-11/h1-10,13-14,20H,19H2/t13-,14-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F)N
• Peso molecular: 344.4
• Reaxy-Rn: 34913634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34913634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Aralkylamines Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Aminosulfonyl compounds Trihalomethanes Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Aralkylamine - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Organic oxide - Amine - Alkyl halide - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Punto de fusión (°C): 174-176°C
• Peso molecular: 344.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 344.081 Da
• Monoisotopic Mass: 344.081 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 464.000
• 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: 1