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

• ChemBase ID: 147864
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C[C@H]1C(OC(=O)N1)(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-12-16(19-15(18)17-12,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)/t12-/m0/s1
• InChIKey: URUDVMKJOXKZHR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191090-29-6
• MDL Number: MFCD03093550
• PubChem SID: 24874697; 162242046
• PubChem CID: 10220643

CALCULATED PROPERTIES

• Acid pKa: 12.780778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3514915
• LogD (pH = 7.4): 3.3514898
• Log P: 3.3514915
• Molar Refractivity: 72.422 cm^3
• Polarizability: 28.451075 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-267 °C(lit.)
• Optical Rotation: [α]20/D -300°, 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): C16H15NO2

DETAILS

Sigma Aldrich - 549517

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