(R,R)-DACH-phenyl Trost ligand - ≥95% , CAS No.138517-61-0

CAS: 138517-61-0 Cat. No.: D123112 Peso molecular: 690.75 Número EC: 811-290-0

GRADE & PURITY ≥95%

Synonyms

(1R,2R)-(+)-1,2-Diaminocyclohexane-N,N'-bis(2'-diphenylphosphinobenzoyl), (R,R)-DACH-Phenyl Trost Ligand | Trost ligand | N,N-(1R,2R)-1,2-Cyclohexanediylbis(2-(diphenylphosphino)benzamide) | N,N'-((1R,2R)-cyclohexane-1,2-diyl)bis(2-(diphenylphosphino)benz

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Asymmetirc allylic alkylation ligand.
Asymmetirc allylic alkylation ligand.

Specifications

Sinónimos

(1R, 2R)-(+)-1, 2-Diaminocyclohexane-N, N'-bis(2'-diphenylphosphinobenzoyl), (R, R)-DACH-Phenyl Trost Ligand | Trost ligand | N, N-(1R, 2R)-1, 2-Cyclohexanediylbis(2-(diphenylphosphino)benzamide) | N, N'-((1R, 2R)-cyclohexane-1, 2-diyl)bis(2-(diphenylphosphino)benz

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488192607
• Sonrisas canónicas: C1CCC(C(C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
• IUPAC Name: 2-diphenylphosphanyl-N-[(1R,2R)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide
• InChIKey: AXMSEDAJMGFTLR-XRSDMRJBSA-N
• INCHI: 1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1
• Isómeros SMILES: C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
• WGK Alemania: 3
• Peso molecular: 690.75
• Reaxy-Rn: 14390809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14390809&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Secondary carboxylic acid amides Organic phosphines and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Benzamide - Benzoic acid or derivatives - Benzoyl - Phenylphosphine - Carboxamide group - Secondary carboxylic acid amide - Phosphine - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organophosphorus compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• 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

• Rotación específica [α]: +131°, c=1 in methanol
• Punto de fusión (°C): 136-142°C
• Peso molecular: 690.700 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 690.257 Da
• Monoisotopic Mass: 690.257 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 929.000
• 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