2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane - ≥98%,≥99%(ee) , CAS No.176706-98-2

CAS: 176706-98-2 Cat. No.: B281691 Molecular Weight: 362.5

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504766043
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766043
• Canonical Smiles: CC(C)(C1=NC(CO1)CC2=CC=CC=C2)C3=NC(CO3)CC4=CC=CC=C4
• IUPAC Name: (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: GAKCKAKYRQUVRK-PMACEKPBSA-N
• INCHI: 1S/C23H26N2O2/c1-23(2,21-24-19(15-26-21)13-17-9-5-3-6-10-17)22-25-20(16-27-22)14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/t19-,20-/m0/s1
• Isomeric SMILES: CC(C)(C1=N[C@H](CO1)CC2=CC=CC=C2)C3=N[C@H](CO3)CC4=CC=CC=C4
• Molecular Weight: 362.5
• Reaxy-Rn: 19243468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19243468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: 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: Monocyclic benzene moiety - Oxazoline - Imido ester - Oxacycle - Azacycle - Organoheterocyclic compound - 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 - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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): 54-60°C
• Molecular Weight: 362.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 362.199 Da
• Monoisotopic Mass: 362.199 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 509.000
• 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