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

• ChemBase ID: 138915
• 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-/m0/s1
• InChIKey: QEOCTJMBYZNEJH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-(diphenylmethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4R)-4-(diphenylmethyl)-1,3-oxazolidin-2-one
• Synonyms: (R)-(+)-4-(Diphenylmethyl)-2-oxazolidinone; (R)-(+)-4-(二苯基甲基)-2-噁唑烷酮; (R)-(+)-4-(二苯基甲基)-2-恶唑烷酮

Database IDs

• CAS Number: 173604-33-6
• MDL Number: MFCD01863565
• PubChem SID: 24872923; 162233166
• PubChem CID: 9837924

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: 145-148 °C(lit.)
• Optical Rotation: [α]20/D +50°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H15NO2

DETAILS

Sigma Aldrich - 494704

Legal Information
Licensed under patent no. 5939554