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

• ChemBase ID: 145195
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: c1ccc(cc1)C[C@H]1C(OC(=O)N1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N[C@H](C(O1)(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H19NO2/c24-21-23-20(16-17-10-4-1-5-11-17)22(25-21,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)/t20-/m0/s1
• InChIKey: XVHANMSUSBZRCX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-5,5-diphenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-5,5-diphenyl-1,3-oxazolidin-2-one
• Synonyms: (S)-(-)-5,5-Diphenyl-4-(phenylmethyl)-2-oxazolidinone; (S)-4-Benzyl-5,5-diphenyloxazolidin-2-one; (S)-(-)-5,5-二苯基-4-(苯甲基)-2-噁唑烷酮

Database IDs

• CAS Number: 191090-38-7
• MDL Number: MFCD03093524
• PubChem SID: 24879406; 162239405
• PubChem CID: 9818858

CALCULATED PROPERTIES

• Acid pKa: 12.748637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0078177
• LogD (pH = 7.4): 5.007816
• Log P: 5.0078177
• Molar Refractivity: 97.041 cm^3
• Polarizability: 38.07059 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-254 °C(lit.)
• Optical Rotation: [α]20/D -279°, 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%; 98%
• Empirical Formula (Hill Notation): C22H19NO2

DETAILS

Sigma Aldrich - 554502

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