(4S)-2-[1-(diphenylphosphanyl)-2-methylpropan-2-yl]-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 143509
• Molecular Formular: C22H28NOP
• Molecular Mass: 353.437581
• Monoisotopic Mass: 353.19085115
• SMILES: CC(C)[C@H]1COC(=N1)C(C)(C)CP(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@H]1COC(=N1)C(CP(c1ccccc1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C22H28NOP/c1-17(2)20-15-24-21(23-20)22(3,4)16-25(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3/t20-/m1/s1
• InChIKey: FYXTWZZTVCGWFU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-[1-(diphenylphosphanyl)-2-methylpropan-2-yl]-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-[1-(diphenylphosphanyl)-2-methylpropan-2-yl]-4-isopropyl-4,5-dihydro-1,3-oxazole
• Synonyms: NeoPHOX; (S)-2-(1-Diphenylphosphino-2-methylpropan-2-yl)-4-isopropyl-4,5-dihydrooxazole; (S)-2-(1-二苯基膦-2-甲基丙-2-基)-4-异丙基-4,5-二氢噁唑

Database IDs

• MDL Number: MFCD16876061
• PubChem SID: 162237728
• PubChem CID: 58510231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0392885
• LogD (pH = 7.4): 6.047593
• Log P: 6.0477
• Molar Refractivity: 105.0436 cm^3
• Polarizability: 41.78492 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.057 g/mL at 25 °C
• Refractive Index: n20/D 1.575
• Optical Rotation: [α]22/D -25.0°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H28NOP

DETAILS

Sigma Aldrich - 729264

Packaging
100 mg in glass bottle