(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine

• CAS: 118949-61-4
• Catalog Number: ACM118949614-1
• Category: Other Products
• Molecular Weight: 301.38
• Molecular Formula: C17H23N3O2
• Synonyms: (S,S)-i-Pr-pybox; 2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine
• IUPAC Name: (4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
• Canonical SMILES: CC(C)C1COC(=N1)C2=NC(=CC=C2)C3=NC(CO3)C(C)C
• InChI: CSGQGLBCAHGJDR-HUUCEWRRSA-N
• InChI Key: InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
• Boiling Point: 457.1±30.0 °C(Predicted)
• Melting Point: 155-157 °C-lit.
• Appearance: White crystalline
• Complexity: 419
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 2
• Exact Mass: 301.17902698
• H-Bond Acceptor: 5
• Heavy Atom Count: 22
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CC(C)[C@H]1COC(=N1)C2=NC(=CC=C2)C3=N[C@H](CO3)C(C)C
• Monoisotopic Mass: 301.17902698
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 56.1 Ų
• UNII: C1A0B1BVRW

Synthetic Use

Upstream Synthesis Route 1

• 2893-33-6
• 2026-48-4

• 118949-61-4

Reference: [1]Chemistry - A European Journal,2016,vol. 22,p. 6389 - 6396
[2]Synlett,2005,p. 2321 - 2324
[3]Journal of the American Chemical Society,2016,vol. 138,p. 4722 - 4725
[4]Tetrahedron Asymmetry,1999,vol. 10,p. 3803 - 3809

Upstream Synthesis Route 2

• 329038-95-1

• 118949-61-4

Reference: [1]Journal of Organic Chemistry,2001,vol. 66,p. 1057 - 1060
[2]Polymer,2015,vol. 59,p. 124 - 132
[3]New Journal of Chemistry,2015,vol. 39,p. 7734 - 7737