(-)-2,6-Bis[2-{3aS-(2(3'aR*,8'aS*),3aα,8aα)-3a,8a-dihydro-8H-indeno[1,2-d]oxazole}]pyridine - ≥94% , CAS No.185346-09-2

CAS: 185346-09-2 Cat. No.: B138405 Molecular Weight: 393.44 EC Number: 693-024-1

GRADE & PURITY ≥94%

Synonyms

(3aS,8aR,3a'S,8a'R)-2,2'-(Pyridine-2,6-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d][1,3]oxazole) | 2,6-Bis[(3aS,8aR)-3a,8a-dihydro-8H-indeno[1,2-d]oxazolin-2-yl]pyridine | SCHEMBL13615537 | DTXSID00442926 | SC11769 | 2,6-BIS[(3AS,8AR)-3AH,8H,8AH-INDENO[1,2-D][

Storage

Room temperature

Shipped In

Normal

Overview

Reactant involved in synthesis of: ? Chiral ruthenium(II)-pybox complexes for use as intramolecular C-H amination catalysts1 ? Bis(oxazolinyl_pyridine-scandium(III) triflate complex catalyst for enantioselective addition of pyrroles to indoles2 ? Chiral N,N,N-tridentate pybos and pyboxazine ligands3

Specifications

Synonyms

(3aS, 8aR, 3a'S, 8a'R)-2, 2'-(Pyridine-2, 6-diyl)bis(8, 8a-dihydro-3aH-indeno[1, 2-d][1, 3]oxazole) | 2, 6-Bis[(3aS, 8aR)-3a, 8a-dihydro-8H-indeno[1, 2-d]oxazolin-2-yl]pyridine | SCHEMBL13615537 | DTXSID00442926 | SC11769 | 2, 6-BIS[(3AS, 8AR)-3AH, 8H, 8AH-INDENO[1, 2-D][

Specifications & Purity

≥94%

Storage

Room temperature

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Pubchem Sid: 504765567
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765567
• Canonical Smiles: C1C2C(C3=CC=CC=C31)N=C(O2)C4=NC(=CC=C4)C5=NC6C(O5)CC7=CC=CC=C67
• IUPAC Name: (3aR,8bS)-2-[6-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]pyridin-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
• InChIKey: BZSJUFJXCHHRHW-LUKWVAJMSA-N
• INCHI: 1S/C25H19N3O2/c1-3-8-16-14(6-1)12-20-22(16)27-24(29-20)18-10-5-11-19(26-18)25-28-23-17-9-4-2-7-15(17)13-21(23)30-25/h1-11,20-23H,12-13H2/t20-,21-,22+,23+/m1/s1
• Isomeric SMILES: C1[C@@H]2[C@H](C3=CC=CC=C31)N=C(O2)C4=NC(=CC=C4)C5=N[C@@H]6[C@H](O5)CC7=CC=CC=C67
• WGK Germany: 3
• Molecular Weight: 393.44
• Reaxy-Rn: 18913377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18913377&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: Pyridines and derivatives Oxazolines Heteroaromatic compounds 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 - Pyridine - Oxazoline - Heteroaromatic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 393.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 393.148 Da
• Monoisotopic Mass: 393.148 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 691.000
• 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