2-oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide

• ChemBase ID: 151449
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C[C@H](c1ccccc1)NC(=O)C(=O)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-12(13-8-4-2-5-9-13)17-16(19)15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)/t12-/m1/s1
• InChIKey: KCDFERKGOUXJDD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
• Synonyms: α-Oxo-N-[(R)-1-phenylethyl]phenylacetamide; α-羰基-N-[(R)-1-苯基乙基]苯基乙酰胺

Database IDs

• CAS Number: 10549-15-2
• MDL Number: MFCD00192375
• PubChem SID: 162245602; 24866425
• PubChem CID: 10106303

CALCULATED PROPERTIES

• Acid pKa: 12.377838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.048269
• LogD (pH = 7.4): 3.048265
• Log P: 3.048269
• Molar Refractivity: 74.006 cm^3
• Polarizability: 28.545124 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.)
• Optical Rotation: [α]20/D +105°, c = 2 in ethanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5COCONHCH(C6H5)CH3

DETAILS

Sigma Aldrich - 422290

Packaging
1 g in glass bottle