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

• ChemBase ID: 150824
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: C[C@H]1[C@@H](OC(=N1)c1cccc(n1)C1=N[C@H]([C@@H](O1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: C[C@@H]1N=C(O[C@H]1c1ccccc1)c1cccc(n1)C1=N[C@H]([C@@H](O1)c1ccccc1)C
• InChI: InChI=1S/C25H23N3O2/c1-16-22(18-10-5-3-6-11-18)29-24(26-16)20-14-9-15-21(28-20)25-27-17(2)23(30-25)19-12-7-4-8-13-19/h3-17,22-23H,1-2H3/t16-,17-,22+,23+/m0/s1
• InChIKey: WAQJMWVRZVOTCH-ZCVTWQBDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185346-20-7
• MDL Number: MFCD01863588
• PubChem SID: 24872689; 162244984
• PubChem CID: 10834631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.522753
• LogD (pH = 7.4): 5.5982947
• Log P: 5.5993505
• Molar Refractivity: 115.1183 cm^3
• Polarizability: 44.70546 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-141 °C(lit.)
• Optical Rotation: [α]22/D -132°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C25H23N3O2

DETAILS

Sigma Aldrich - 496103

Packaging
500 mg in glass bottle