[3aR-[2(3′aR*,8′aS*),3′aβ,8′aβ]]-(+)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] - ≥98% , CAS No.180186-94-1

CAS: 180186-94-1 Cat. No.: A115671 Molecular Weight: 330.38 EC Number: 631-477-9

GRADE & PURITY ≥98%

Synonyms

[3aR-[2(3'aR*,8'aS*),3'abeta,8'abeta]]-(+)-2,2'-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole], 98% | T71955 | (3aR,8aS,3a'R,8a'S)-2,2'-Methylenebis(8,8a-dihydro-3aH-indeno[1,2-d][1,3]oxazole) | AKOS015838876 | MFCD06797115 | [3aR-[2(3'aR,8'aS),3'abe

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

[3aR-[2(3′aR*,8′aS*),3′aβ,8′aβ]]-(+)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] is a C2 symmetric chiral ligand based on bis(oxazoline) moiety, which can be used in enantioselective catalysis. It easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals. Copper complex of this chiral ligand can be utilized as a reusable catalyst in the cyclopropanation reaction between styrene and ethyl diazoacetate.

Specifications

Synonyms

[3aR-[2(3'aR*, 8'aS*), 3'abeta, 8'abeta]]-(+)-2, 2'-Methylenebis[3a, 8a-dihydro-8H-indeno[1, 2-d]oxazole], 98% | T71955 | (3aR, 8aS, 3a'R, 8a'S)-2, 2'-Methylenebis(8, 8a-dihydro-3aH-indeno[1, 2-d][1, 3]oxazole) | AKOS015838876 | MFCD06797115 | [3aR-[2(3'aR, 8'aS), 3'abe

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191769
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191769
• Canonical Smiles: C1C2C(C3=CC=CC=C31)N=C(O2)CC4=NC5C(O4)CC6=CC=CC=C56
• IUPAC Name: (3aS,8bR)-2-[[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
• InChIKey: BDHSVQLSNIGJNC-ZCLUNYJNSA-N
• INCHI: 1S/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2/t16-,17-,20+,21+/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H](C3=CC=CC=C31)N=C(O2)CC4=N[C@H]5[C@@H](O4)CC6=CC=CC=C56
• WGK Germany: 3
• Molecular Weight: 330.38
• Reaxy-Rn: 19232345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19232345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• 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 heteropolycyclic compounds
• Substituents: Indane - 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 heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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

• Sensitivity: Moisture Sensitive
• Specific Rotation[α]: 360° (C=1,CH2Cl2)
• Melt Point(°C): 204-206°C
• Molecular Weight: 330.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.137 Da
• Monoisotopic Mass: 330.137 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 563.000
• 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