5-(chloromethyl)-3-[4-(dimethoxymethyl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 33496
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: n1c(noc1CCl)c1ccc(C(OC)OC)cc1
• Canonical SMILES: COC(c1ccc(cc1)c1noc(n1)CCl)OC
• InChI: InChI=1S/C12H13ClN2O3/c1-16-12(17-2)9-5-3-8(4-6-9)11-14-10(7-13)18-15-11/h3-6,12H,7H2,1-2H3
• InChIKey: WGMLYYJWWHILRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[4-(dimethoxymethyl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[4-(dimethoxymethyl)phenyl]-1,2,4-oxadiazole
• Synonyms: 5-(Chloromethyl)-3-[4-(dimethoxymethyl)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD12026831
• PubChem SID: 160996803
• PubChem CID: 25219245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9257884
• LogD (pH = 7.4): 2.9257884
• Log P: 2.9257884
• Molar Refractivity: 78.6273 cm^3
• Polarizability: 26.328753 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false