(-)-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 Peso molecular: 393.44 Número EC: 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

Descripción general

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

Sinónimos

(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][

Especificaciones y pureza

≥94%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥94%

Nombres e identificadores

• Pubchem Sid: 504765567
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765567
• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 3
• Peso molecular: 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
    • Clase Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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