(4S)-4,5,5-triphenyl-1,3-oxazolidin-2-one

• ChemBase ID: 150409
• Molecular Formular: C21H17NO2
• Molecular Mass: 315.36518
• Monoisotopic Mass: 315.12592879
• SMILES: c1ccc(cc1)[C@H]1C(OC(=O)N1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N[C@H](C(O1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H17NO2/c23-20-22-19(16-10-4-1-5-11-16)21(24-20,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,(H,22,23)/t19-/m0/s1
• InChIKey: QCWBJFYOEHCELV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4,5,5-triphenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4,5,5-triphenyl-1,3-oxazolidin-2-one
• Synonyms: (S)-4,5,5-Triphenyl-2-oxazolidinone; (S)-4,5,5-三苯基-2-噁唑烷酮

Database IDs

• CAS Number: 62183-23-7
• MDL Number: MFCD03093541
• PubChem SID: 24879192; 162244570
• PubChem CID: 16217105

CALCULATED PROPERTIES

• Acid pKa: 12.409813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7191563
• LogD (pH = 7.4): 4.719153
• Log P: 4.7191567
• Molar Refractivity: 92.286 cm^3
• Polarizability: 36.221764 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-249 °C(lit.)
• Optical Rotation: [α]20/D -216°, 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%
• Empirical Formula (Hill Notation): C21H17NO2

DETAILS

Sigma Aldrich - 551058

Packaging
1, 5 g in glass bottle
Legal Information
A Product of Onyx Scientific, U.K.