(4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole

• ChemBase ID: 141163
• Molecular Formular: C25H26NOP
• Molecular Mass: 387.453801
• Monoisotopic Mass: 387.17520109
• SMILES: CC(C)(C)[C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C25H26NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1
• InChIKey: DMOLTNKQLUAXPI-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole
• Synonyms: (4S)-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-4,5-dihydrooxazole; (S)-4-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-2-oxazoline; (4S)-叔丁基-2-[2-(二苯基膦基)苯基]-4,5-二氢噁唑; (S)-4-叔丁基-2-[2-(二苯基膦基)苯基]-2-噁唑啉

Database IDs

• CAS Number: 148461-16-9
• PubChem SID: 162235398
• PubChem CID: 9937955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.575507
• LogD (pH = 7.4): 6.585077
• Log P: 6.5852
• Molar Refractivity: 116.7144 cm^3
• Polarizability: 45.848675 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 111-116 °C
• Optical Rotation: [α]22/D -57.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H26NOP

DETAILS

Sigma Aldrich - 688495

Packaging
100, 500 mg in glass bottle