(4S)-4-(diphenylmethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 139010
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c1ccc(cc1)C(c1ccccc1)[C@H]1COC(=O)N1
• Canonical SMILES: O=C1OC[C@@H](N1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c18-16-17-14(11-19-16)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,17,18)/t14-/m1/s1
• InChIKey: QEOCTJMBYZNEJH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(diphenylmethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-(diphenylmethyl)-1,3-oxazolidin-2-one
• Synonyms: (S)-(-)-4-(Diphenylmethyl)-2-oxazolidinone; (S)-(-)-4-(联苯基甲基)-2-噁唑烷酮

Database IDs

• CAS Number: 312624-01-4
• MDL Number: MFCD06799014
• PubChem SID: 24872922; 162233261
• PubChem CID: 16213632

CALCULATED PROPERTIES

• Acid pKa: 12.95837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2128322
• LogD (pH = 7.4): 3.212831
• Log P: 3.2128322
• Molar Refractivity: 72.6216 cm^3
• Polarizability: 28.460236 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147 °C(lit.)
• Optical Rotation: [α]20/D -49°, c = 2 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H15NO2

DETAILS

Sigma Aldrich - 494690

Packaging
1 g in glass bottle
Legal Information
Licensed under patent no. 5939554