3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116882
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: C1(=O)N(c2cc3c(OCO3)cc2)CC(O1)CCl
• Canonical SMILES: ClCC1OC(=O)N(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10ClNO4/c12-4-8-5-13(11(14)17-8)7-1-2-9-10(3-7)16-6-15-9/h1-3,8H,4-6H2
• InChIKey: BKYVFTGFXIPMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD16631777
• PubChem SID: 162101899
• PubChem CID: 45496546

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8702788
• LogD (pH = 7.4): 1.8702788
• Log P: 1.8702788
• Molar Refractivity: 58.4719 cm^3
• Polarizability: 23.285349 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.708

Product Information

• Purity: 95+%