[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl benzoate

• ChemBase ID: 144999
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1ccc(cc1)C(=O)OC[C@@H]1COC(=O)N1
• Canonical SMILES: O=C(c1ccccc1)OC[C@@H]1COC(=O)N1
• InChI: InChI=1S/C11H11NO4/c13-10(8-4-2-1-3-5-8)15-6-9-7-16-11(14)12-9/h1-5,9H,6-7H2,(H,12,14)/t9-/m1/s1
• InChIKey: AOOQUJMFWHMHRA-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl benzoate
• IUPAC Traditional name: [(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl benzoate
• Synonyms: [(R)-(+)-4-(Benzoyloxymethyl)-2-oxazolidinone benzoate; (R)-(+)-4-(Hydroxymethyl)-2-oxazolidinone benzoate; [(R)-(+)-4-(苯酰氧基甲基)-2-噁唑烷酮苯甲酸酯; (R)-(+)-4-(羟甲基)-2-噁唑烷酮苯甲酸酯

Database IDs

• CAS Number: 136015-44-6
• MDL Number: MFCD06799018
• PubChem SID: 24873830; 162239209
• PubChem CID: 16213752

CALCULATED PROPERTIES

• Acid pKa: 12.0048485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5061188
• LogD (pH = 7.4): 1.5061092
• Log P: 1.5061189
• Molar Refractivity: 54.8017 cm^3
• Polarizability: 21.50882 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.)
• Optical Rotation: [α]20/D +30°, c = 1 in chloroform

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): C11H11NO4

DETAILS

Sigma Aldrich - 515558

Packaging
1 g in glass bottle