5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine

• ChemBase ID: 232313
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C1(c2c(cc(cc2)OC)OC)NCC(O1)CCl
• Canonical SMILES: ClCC1CNC(O1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C12H16ClNO3/c1-15-8-3-4-10(11(5-8)16-2)12-14-7-9(6-13)17-12/h3-5,9,12,14H,6-7H2,1-2H3
• InChIKey: CQHZVDXJJIDZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
• Synonyms: 5-Chloromethyl-2-(2,4-dimethoxy-phenyl)-oxazolidine

Database IDs

• MDL Number: MFCD04608660
• PubChem SID: 164288223
• PubChem CID: 3394089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4654718
• LogD (pH = 7.4): 1.8779781
• Log P: 2.0478866
• Molar Refractivity: 65.058 cm^3
• Polarizability: 26.063768 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%