2,6-Bis[(4S)-4-phenyl-2-oxazolinyl]pyridine - ≥98% , CAS No.174500-20-0

CAS: 174500-20-0 Cat. No.: B115667 Molecular Weight: 369.42 EC Number: 623-921-5

GRADE & PURITY ≥98%

Synonyms

SC11778 | 2,6-Bis((4S)-4-phenyl-2-oxazolin-2-yl)pyridine | 2,6-Bis(4S)(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine | B2220 | MFCD01863586 | UNII-943G3H8895 | 5R62CXU58K | AC-22427 | Ph-pybox, (S,S)- | (S,S)-PH-PYBOX | (S,S)-Ph-pybox [MI] | 2,6-bis[(4S)-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SC11778 | 2, 6-Bis((4S)-4-phenyl-2-oxazolin-2-yl)pyridine | 2, 6-Bis(4S)(4-phenyl-4, 5-dihydro-1, 3-oxazol-2-yl)pyridine | B2220 | MFCD01863586 | UNII-943G3H8895 | 5R62CXU58K | AC-22427 | Ph-pybox, (S, S)- | (S, S)-PH-PYBOX | (S, S)-Ph-pybox [MI] | 2, 6-bis[(4S)-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764521
• Canonical Smiles: C1C(N=C(O1)C2=NC(=CC=C2)C3=NC(CO3)C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: (4S)-4-phenyl-2-[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: HLHBIMJNCKZZQO-NHCUHLMSSA-N
• INCHI: 1S/C23H19N3O2/c1-3-8-16(9-4-1)20-14-27-22(25-20)18-12-7-13-19(24-18)23-26-21(15-28-23)17-10-5-2-6-11-17/h1-13,20-21H,14-15H2/t20-,21-/m1/s1
• Isomeric SMILES: C1[C@@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@H](CO3)C4=CC=CC=C4)C5=CC=CC=C5
• WGK Germany: 3
• Molecular Weight: 369.42
• Reaxy-Rn: 16266567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16266567&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Benzene and substituted 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 heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyridine - Benzenoid - Oxazoline - Heteroaromatic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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]: -175° (C=1,CH2Cl2)
• Melt Point(°C): 171-175°C
• Molecular Weight: 369.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 369.148 Da
• Monoisotopic Mass: 369.148 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 543.000
• 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

References

1. Jiaxiang Liu, Yongwen Zhang, Ruijuan Yao, Haitao Ren, Weijie Wang, Haohao Feng, Wentao Li, Zongcheng Miao.  (2024)  Enhanced Circularly Polarized Green Luminescence Metrics from New Enantiopure Binary Tris-Pyrazolonate-Tb3+ Complexes.  MOLECULES,  29  (24): (5887).  [PMID:39769976] [10.3390/molecules29245887]

2. Jiaxiang Liu, Wenqi Song, Huizhe Niu, Ying Lu, Haiyan Yang, Wentao Li, Yu-zhen Zhao, Zongcheng Miao.  (2024)  Superior Circularly Polarized Luminescence Brightness Achieved with Chiral Heteroleptic Nine-Coordinate Coumarin-Based Tb3+ Complexes.  INORGANIC CHEMISTRY,      [PMID:39270127] [10.1021/acs.inorgchem.4c02007]