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

• ChemBase ID: 125076
• Molecular Formular: C24H24NOP
• Molecular Mass: 373.427221
• Monoisotopic Mass: 373.15955102
• SMILES: CC(C)[C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H24NOP/c1-18(2)22-17-26-24(25-22)21-15-9-10-16-23(21)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22H,17H2,1-2H3/t22-/m1/s1
• InChIKey: OUQSAXROROGQEE-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-[2-(diphenylphosphanyl)phenyl]-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-[2-(diphenylphosphanyl)phenyl]-4-isopropyl-4,5-dihydro-1,3-oxazole
• Synonyms: (S)-(-)-2-[2-(Diphenylphosphino)phenyl]-4,5-dihydro-4-isopropyloxazole; (S)-(-)-2-[2-(Diphenylphosphino)phenyl]-4-isopropyl-2-oxazoline; (S)-iPr-PHOX; (S)-(-)-2-[2-(二苯基膦)苯基]-4,5-二氢-4-异丙基噁唑; 二氢二苯磷苯基-4-异丙噁唑

Database IDs

• CAS Number: 148461-14-7
• MDL Number: MFCD03427599
• Beilstein Number: 5879302
• PubChem SID: 162219426; 24889535
• PubChem CID: 9807779
• Wikipedia Title: (S)-iPr-PHOX

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0686517
• LogD (pH = 7.4): 6.0795593
• Log P: 6.0797
• Molar Refractivity: 112.3163 cm^3
• Polarizability: 44.00227 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 85 - 90°C; 85-90 °C
• Optical Rotation: [α]20/D -48±3°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C24H24NOP

DETAILS

Sigma Aldrich - 91716

Packaging
100, 500 mg in glass bottle