2,2′-Methylenebis[(4S)-4-tert-butyl-2-oxazoline] - ≥96% , CAS No.132098-54-5

CAS: 132098-54-5 Cat. No.: M113697 Peso molecular: 266.38 Beilstein Registry Number: 4190673

GRADE & PURITY ≥96%

Synonyms

DTXSID60350831 | (S,S)-2,2/'-METHYLENEBIS(4-TERT-BUTYL-2-OXAZOLINE) | AS-75761 | Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)methane | (4S)-4-tert-butyl-2-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole | CCG-43814 | Oxaz

Storage

Room temperature

Shipped In

Normal

Descripción general

C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.

Specifications

Sinónimos

DTXSID60350831 | (S, S)-2, 2/'-METHYLENEBIS(4-TERT-BUTYL-2-OXAZOLINE) | AS-75761 | Bis((S)-4-(tert-butyl)-4, 5-dihydrooxazol-2-yl)methane | (4S)-4-tert-butyl-2-[[(4S)-4-tert-butyl-4, 5-dihydro-1, 3-oxazol-2-yl]methyl]-4, 5-dihydro-1, 3-oxazole | CCG-43814 | Oxaz

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488191096
• Sonrisas canónicas: CC(C)(C)C1COC(=N1)CC2=NC(CO2)C(C)(C)C
• IUPAC Name: (4S)-4-tert-butyl-2-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
• InChIKey: WCCCBUXURHZPQL-GHMZBOCLSA-N
• INCHI: 1S/C15H26N2O2/c1-14(2,3)10-8-18-12(16-10)7-13-17-11(9-19-13)15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m1/s1
• Isómeros SMILES: CC(C)(C)[C@H]1COC(=N1)CC2=N[C@H](CO2)C(C)(C)C
• WGK Alemania: 3
• Peso molecular: 266.38
• Beilstein: 4190673
• Reaxy-Rn: 8414665
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8414665&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Oxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Oxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolines
• Alternative Parents: Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazoline - Imido ester - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
• 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]: [α]20/D -118°, c = 0.5 in chloroform
• Punto de fusión (°C): 51-53°C
• Peso molecular: 266.380 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 266.199 Da
• Monoisotopic Mass: 266.199 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 361.000
• 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