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2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine

  • Name 2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine
  • EINECSN/A
  • CAS No. 174500-20-0
  • Density1.28 g/cm3
  • PSA56.07000
  • LogP2.98900
  • SolubilityInsoluble in water
  • Melting Point171-175 °C(lit.)
  • FormulaC23H19N3O2
  • Boiling Point600.4 °C at 760 mmHg
  • Molecular Weight369.423
  • Flash Point316.9 °C
  • Transport InformationN/A
  • Appearancewhite to off-white crystalline powder
  • Safety26-36/37/39-37/39
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 174500-20-0 (2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data5

2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine Specification

The IUPAC name of 2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine is (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. With the CAS registry number 174500-20-0, it is also named as pyridine, 2,6-bis[(4S)-4,5-dihydro-4-phenyl-2-oxazolyl]-; (S,S)-2,6-Bis(4-phenyl-2-oxazolinyl)pyridine. The product's categories are asymmetric synthesis and synthetic organic chemistry. It is white to off-white crystalline powder which is insoluble in water. And it must be stored in refrigerator. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 238.39; (6)ACD/BCF (pH 7.4): 239.26; (7)ACD/KOC (pH 5.5): 1749.09; (8)ACD/KOC (pH 7.4): 1755.46; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.673; (13)Molar Refractivity: 107.74 cm3; (14)Molar Volume: 287.2 cm3; (15)Polarizability: 42.71×10-24 cm3; (16)Surface Tension: 50.6 dyne/cm; (17)Enthalpy of Vaporization: 86.08 kJ/mol; (18)Vapour Pressure: 9.72E-14 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 369.147727; (21)MonoIsotopic Mass: 369.147727; (22)Topological Polar Surface Area: 56.1; (23)Heavy Atom Count: 28.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. 

People can use the following data to convert to the molecule structure.
1. SMILES: N\1=C(\OC[C@@H]/1c2ccccc2)c5nc(C/4=N/[C@@H](c3ccccc3)CO\4)ccc5;
2. InChI: InChI=1/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.

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