2,2′-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline] - ≥97% , CAS No.139021-82-2

CAS: 139021-82-2 Cat. No.: M347290 Molecular Weight: 458.55 EC Number: 624-516-6

GRADE & PURITY ≥97%

Synonyms

(4R,5S)-2-{[(4R,5S)-4,5-DIPHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL]METHYL}-4,5-DIPHENYL-4,5-DIHYDRO-1,3-OXAZOLE | 2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline], 99% | SCHEMBL248148 | (4R,5S)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5

Storage

Room temperature

Shipped In

Normal

Overview

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

Specifications

Synonyms

(4R, 5S)-2-{[(4R, 5S)-4, 5-DIPHENYL-4, 5-DIHYDRO-1, 3-OXAZOL-2-YL]METHYL}-4, 5-DIPHENYL-4, 5-DIHYDRO-1, 3-OXAZOLE | 2, 2'-Methylenebis[(4R, 5S)-4, 5-diphenyl-2-oxazoline], 99% | SCHEMBL248148 | (4R, 5S)-2-[[(4R, 5S)-4, 5-diphenyl-4, 5-dihydro-1, 3-oxazol-2-yl]methyl]-4, 5

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194075
• Canonical Smiles: C1=CC=C(C=C1)C2C(OC(=N2)CC3=NC(C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
• IUPAC Name: (4R,5S)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
• InChIKey: BVEHHQYXICTXGR-VKONIRKNSA-N
• INCHI: 1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2/t28-,29-,30+,31+/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=N2)CC3=N[C@@H]([C@@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
• WGK Germany: 3
• Molecular Weight: 458.55
• Reaxy-Rn: 31116068
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31116068&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzene and substituted derivatives Oxazolines Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Monocyclic benzene moiety - Benzenoid - Oxazoline - Imido ester - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 205-208° C (lit.)
• Molecular Weight: 458.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 458.199 Da
• Monoisotopic Mass: 458.199 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 677.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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