(4S,​4'S)​-2,​2'-​Cyclohexylidenebis[4​-​tert-butyl-​4,​5-​dihydrooxazole] - ≥98% , CAS No.298693-04-6

CAS: 298693-04-6 Cat. No.: S281577 Molecular Weight: 334.5 PubChem CID: 10782968

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

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%

Names and Identifiers

• Pubchem Sid: 488196822
• Canonical Smiles: CC(C)(C)C1COC(=N1)C2(CCCCC2)C3=NC(CO3)C(C)(C)C
• IUPAC Name: (4S)-4-tert-butyl-2-[1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-oxazole
• InChIKey: FKMZKCPMCVOKEV-HUUCEWRRSA-N
• INCHI: 1S/C20H34N2O2/c1-18(2,3)14-12-23-16(21-14)20(10-8-7-9-11-20)17-22-15(13-24-17)19(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@H]1COC(=N1)C2(CCCCC2)C3=N[C@H](CO3)C(C)(C)C
• PubChem CID: 10782968
• Molecular Weight: 334.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 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 - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 140-150 °C
• Melt Point(°C): 79.0-80.0°C
• Molecular Weight: 334.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 334.262 Da
• Monoisotopic Mass: 334.262 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 489.000
• 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