5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116881
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: C1(=O)N(c2cc(c(cc2)OC)OC)CC(O1)CCl
• Canonical SMILES: ClCC1OC(=O)N(C1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H14ClNO4/c1-16-10-4-3-8(5-11(10)17-2)14-7-9(6-13)18-12(14)15/h3-5,9H,6-7H2,1-2H3
• InChIKey: DZHSXMZHABDQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD16631776
• PubChem SID: 162102706
• PubChem CID: 45496545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9317029
• LogD (pH = 7.4): 1.9317029
• Log P: 1.9317029
• Molar Refractivity: 65.6314 cm^3
• Polarizability: 25.813993 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.70174

Product Information

• Purity: 95+%