(4S,5R)-1,5-dimethyl-4-phenylimidazolidin-2-one

• ChemBase ID: 150829
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C[C@@H]1[C@@H](NC(=O)N1C)c1ccccc1
• Canonical SMILES: C[C@H]1N(C)C(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C11H14N2O/c1-8-10(12-11(14)13(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,14)/t8-,10-/m1/s1
• InChIKey: BGPAZBKCZVVZGF-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-1,5-dimethyl-4-phenylimidazolidin-2-one
• IUPAC Traditional name: (4S,5R)-1,5-dimethyl-4-phenylimidazolidin-2-one
• Synonyms: (4S,5R)-(+)-1,5-Dimethyl-4-phenyl-2-imidazolidinone; (4S,5R)-(+)-1,5-二甲基-4-苯基-2-咪唑烷酮

Database IDs

• CAS Number: 112791-04-5
• MDL Number: MFCD00066231
• Beilstein Number: 4905832
• PubChem SID: 24863723; 162244989
• PubChem CID: 6931393

CALCULATED PROPERTIES

• Acid pKa: 13.968467
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3364846
• LogD (pH = 7.4): 1.3364846
• Log P: 1.3364846
• Molar Refractivity: 54.5653 cm^3
• Polarizability: 21.145468 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176 °C(lit.)
• Optical Rotation: [α]20/D +45°, c = 1 in methanol

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): C11H14N2O

DETAILS

Sigma Aldrich - 380148

Packaging
1 g in glass bottle
Application
Employed in the synthesis of optically active mono-, di-, and trihydroxy compounds.1