(4S,4′S)-(−)-2,2′-(3-Pentylidene)bis(4-isopropyloxazoline) - ≥97% , CAS No.160191-65-1

CAS: 160191-65-1 Cat. No.: S468801 Molecular Weight: 294.43 EC Number: 621-480-3 PubChem CID: 10880944

GRADE & PURITY ≥97%

Synonyms

(4S,4'S)-(-)-2,2'-(3-Pentylidene)bis(4-isopropyloxazoline), 97% | AKOS015913246 | Oxazole, 2,2'-(1-ethylpropylidene)bis[4,5-dihydro-4-(1-methylethyl)-, (4S,4'S)- | J-009692 | (4S,4'S)-22'-(3-Pentylidene)bis(4-isopropyloxazoline) | (4S,4'S)-(-)-2,2'-(1-Eth

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Description

(4S,4′S)-(−)-2,2′-(3-Pentylidene)bis(4-isopropyloxazoline) is a bisoxazoline that can be used as a ligand:To prepare [11C]carboxylic acids, [11C]esters and [11C]amides using boronic acid esters and11CO2.In one of the key synthetic steps for the total synthesis of tatanan A and 3-epi-tatanan A.To prepare copper(I) complex and used in a mass spectrometric method to study its chiral selectivity with different substrates.

Specifications

Synonyms

(4S, 4'S)-(-)-2, 2'-(3-Pentylidene)bis(4-isopropyloxazoline), 97% | AKOS015913246 | Oxazole, 2, 2'-(1-ethylpropylidene)bis[4, 5-dihydro-4-(1-methylethyl)-, (4S, 4'S)- | J-009692 | (4S, 4'S)-22'-(3-Pentylidene)bis(4-isopropyloxazoline) | (4S, 4'S)-(-)-2, 2'-(1-Eth

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(CC)(C1=NC(CO1)C(C)C)C2=NC(CO2)C(C)C
• IUPAC Name: (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: PIJFQTUSLZLNOP-ZIAGYGMSSA-N
• INCHI: 1S/C17H30N2O2/c1-7-17(8-2,15-18-13(9-20-15)11(3)4)16-19-14(10-21-16)12(5)6/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
• Isomeric SMILES: CCC(CC)(C1=N[C@H](CO1)C(C)C)C2=N[C@H](CO2)C(C)C
• WGK Germany: 3
• PubChem CID: 10880944
• Molecular Weight: 294.43

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

• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82 °C
• Molecular Weight: 294.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 294.231 Da
• Monoisotopic Mass: 294.231 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 387.000
• 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