2,6-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine

• ChemBase ID: 66254
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: c1(cccc(n1)C1=N[C@@H](CO1)c1ccccc1)C1=N[C@@H](CO1)c1ccccc1
• Canonical SMILES: C1OC(=N[C@@H]1c1ccccc1)c1cccc(n1)C1=N[C@@H](CO1)c1ccccc1
• InChI: 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-/m0/s1
• InChIKey: HLHBIMJNCKZZQO-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine
• IUPAC Traditional name: 2,6-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine
• Synonyms: (R,R)-2,6-Bis(4,5-dihydro-4-phenyl-2-oxazolyl)pyridine; (R,R)-2,6-Bis(4-phenyl-2-oxazolinyl)pyridine; 2,6-Bis[(4R)-4-phenyl-2-oxazolinyl]pyridine; 2,6-Bis[(4R)-phenyl-2-(oxazolin-2-yl)]pyridine; (R,R)-2,6-双(4,5-二氢-4-苯基-2-噁唑基)吡啶; (R,R)-2,6-双(4-苯基-2-噁唑啉基)吡啶; 2,6-双[(4R)-4-苯基-2-噁唑啉基]吡啶

Database IDs

• CAS Number: 128249-70-7
• MDL Number: MFCD01863585
• PubChem SID: 24873016; 162031993
• PubChem CID: 2734679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6876297
• LogD (pH = 7.4): 4.765115
• Log P: 4.7662
• Molar Refractivity: 106.2807 cm^3
• Polarizability: 41.01919 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175 °C(lit.)
• Optical Rotation: [α]22/D 187°, c = 1 in methylene chloride

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C23H19N3O2

DETAILS

Sigma Aldrich - 496065

Packaging
2 g in glass bottle
500 mg in glass bottle