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

• ChemBase ID: 142912
• Molecular Formular: C26H28NOP
• Molecular Mass: 401.480381
• Monoisotopic Mass: 401.19085115
• SMILES: CC(C)[C@H]1C(OC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1)(C)C
• Canonical SMILES: CC([C@@H]1N=C(OC1(C)C)c1ccccc1P(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H28NOP/c1-19(2)24-26(3,4)28-25(27-24)22-17-11-12-18-23(22)29(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-19,24H,1-4H3/t24-/m0/s1
• InChIKey: JGUZEKBWCGNHHN-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-[2-(diphenylphosphanyl)phenyl]-5,5-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-[2-(diphenylphosphanyl)phenyl]-4-isopropyl-5,5-dimethyl-4H-1,3-oxazole
• Synonyms: (S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-5,5-dimethyl-4,5-dihydrooxazole; (S)-5,5-(Dimethyl)-i-Pr-PHOX; (4S)-2-[2-(diphenylphosphino)phenyl]-4,5-dihydro-5,5-dimethyl-4-(1-methylethyl)-oxazole; (S)-5,5-(二甲基)-i-Pr-PHOX; (S)-2-(2-(二苯基膦)苯基)-4-异丙基-5,5-二甲基-4,5-二氢噁唑; (4S)-2-[2-(二苯基膦)苯基]-4,5-二氢-5,5-二甲基-4-(1-甲基乙基)-噁唑

Database IDs

• CAS Number: 1152313-76-2
• MDL Number: MFCD16621462
• PubChem SID: 162237138
• PubChem CID: 71310816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5635757
• LogD (pH = 7.4): 6.5709057
• Log P: 6.571
• Molar Refractivity: 121.3733 cm^3
• Polarizability: 47.69506 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-128 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C26H28NOP

DETAILS

Sigma Aldrich - 719641

Packaging
500 mg in glass bottle