(4S)-2-{2-[bis(2-methylphenyl)phosphanyl]phenyl}-4-tert-butyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 141448
• Molecular Formular: C27H30NOP
• Molecular Mass: 415.506961
• Monoisotopic Mass: 415.20650122
• SMILES: Cc1ccccc1P(c1ccccc1C)c1ccccc1C1=N[C@H](CO1)C(C)(C)C
• Canonical SMILES: Cc1ccccc1P(c1ccccc1C)c1ccccc1C1=N[C@H](CO1)C(C)(C)C
• InChI: InChI=1S/C27H30NOP/c1-19-12-6-9-15-22(19)30(23-16-10-7-13-20(23)2)24-17-11-8-14-21(24)26-28-25(18-29-26)27(3,4)5/h6-17,25H,18H2,1-5H3/t25-/m1/s1
• InChIKey: PWDWTBOBIGNWSX-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-{2-[bis(2-methylphenyl)phosphanyl]phenyl}-4-tert-butyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-{2-[bis(2-methylphenyl)phosphanyl]phenyl}-4-tert-butyl-4,5-dihydro-1,3-oxazole
• Synonyms: (S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-4,5-dihydro-oxazole; (S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline; (S)-2-[2-[双(2-甲苯基)膦]苯基]-4-叔丁基-4,5-二氢-噁唑; (S)-2-[2-[双(2-甲苯基)膦]苯基]-4-叔丁基-2-噁唑啉

Database IDs

• CAS Number: 218460-00-5
• PubChem SID: 162235682
• PubChem CID: 10975373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.507757
• LogD (pH = 7.4): 7.5194488
• Log P: 7.5196
• Molar Refractivity: 126.7968 cm^3
• Polarizability: 49.381256 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134-138 °C
• Optical Rotation: [α]22/D -69.0, 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): C27H30NOP

DETAILS

Sigma Aldrich - 688533

Packaging
100, 500 mg in glass bottle