(5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 151674
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C[C@H](c1ccccc1)N1C[C@H](OC1=O)CO
• Canonical SMILES: OC[C@@H]1CN(C(=O)O1)[C@@H](c1ccccc1)C
• InChI: InChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-7-11(8-14)16-12(13)15/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1
• InChIKey: DLSXXQPFKFHRSW-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
• Synonyms: (S)-5-(Hydroxymethyl)-3-[(R)-α-methylbenzyl-2-oxazolidinone; 3-(1′-(R)-α-Methylbenzyl)-5(S)-hydroxymethyl-oxazolidin-2-one; (5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone; (S)-5-(羟甲基)-3-[(R)-α-甲基苄基-2-噁唑烷酮; 3-(1′-(R)-α-甲基苄基)-5(S)-羟甲基-噁唑烷-2-酮; (5S)-5-(羟甲基)-3-[(1R)-1-苯乙基]-2-噁唑烷酮

Database IDs

• CAS Number: 480424-72-4
• MDL Number: MFCD08276744
• PubChem SID: 162245824; 24880577
• PubChem CID: 728617

CALCULATED PROPERTIES

• Acid pKa: 14.608758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3755432
• LogD (pH = 7.4): 1.3755431
• Log P: 1.3755432
• Molar Refractivity: 58.9078 cm^3
• Polarizability: 23.178661 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - 570575

Packaging
1 g in glass bottle