(3aS,3′aS,8aR,8′aR)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] - ≥98% , CAS No.175166-49-1

CAS: 175166-49-1 Cat. No.: M113694 Molecular Weight: 330.38 EC Number: 634-008-6

GRADE & PURITY ≥98%

Synonyms

(3aS,8aR)-2-{[(3aS,8aR)-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl}-3aH,8H,8aH-indeno[1,2-d][1,3]oxazole | BP-12947 | AKOS015904445 | (-)-2,2'-Methylenebis[(3aS,8aR)-3a,8a-dihydro-8Hindeno[ | 8H-Indeno[1,2-d]oxazole, 2,2'-methylenebis[3a,8a-dihydro-,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

application：

(3aS,3′aS,8aR,8′aR)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] can be used as a chiral ligand:In the preparation of oxazole α-hydroxy esters through intermolecular Alder-Ene reaction；In the atom transfer radical polymerization reactions of methyl methacrylate；In the copper-catalyzed synthesis of isoxazolidine derivatives by reacting nitrone with α,β-unsaturated acyl phosphonate.

Specifications

Synonyms

(3aS, 8aR)-2-{[(3aS, 8aR)-3aH, 8H, 8aH-indeno[1, 2-d][1, 3]oxazol-2-yl]methyl}-3aH, 8H, 8aH-indeno[1, 2-d][1, 3]oxazole | BP-12947 | AKOS015904445 | (-)-2, 2'-Methylenebis[(3aS, 8aR)-3a, 8a-dihydro-8Hindeno[ | 8H-Indeno[1, 2-d]oxazole, 2, 2'-methylenebis[3a, 8a-dihydro-,

Specifications & Purity

≥98%

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

• Canonical Smiles: C1C2C(C3=CC=CC=C31)N=C(O2)CC4=NC5C(O4)CC6=CC=CC=C56
• IUPAC Name: (3aR,8bS)-2-[[(3aR,8bS)-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-JYWFKMLOSA-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+/m1/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 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 - 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): 224°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