4-benzyl-1,3-oxazolidin-2-one

• ChemBase ID: 105069
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C1NC(CO1)Cc1ccccc1
• Canonical SMILES: O=C1OCC(N1)Cc1ccccc1
• InChI: InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• InChIKey: OJOFMLDBXPDXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-benzyl-1,3-oxazolidin-2-one
• Synonyms: S-[-]-4-[Phenylmethyl]-2-oxazolidinone; S-(-)-4-BENZYL-2-OXAZOLIDINONE; R-(+)-4-BENZYL-2-OXAZOLIDINONE

Database IDs

• CAS Number: 102029-44-7; 90719-32-7
• PubChem SID: 162092044
• PubChem CID: 559668

CALCULATED PROPERTIES

• Acid pKa: 13.030782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7140553
• LogD (pH = 7.4): 1.7140545
• Log P: 1.7140553
• Molar Refractivity: 48.055 cm^3
• Polarizability: 18.866823 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02158326

(S-[-]-4-[Phenylmethyl]-2-oxazolidinone)