3-(chloromethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 264062
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: n1c(noc1Cc1cc(c(cc1)OC)OC)CCl
• Canonical SMILES: COc1cc(ccc1OC)Cc1onc(n1)CCl
• InChI: InChI=1S/C12H13ClN2O3/c1-16-9-4-3-8(5-10(9)17-2)6-12-14-11(7-13)15-18-12/h3-5H,6-7H2,1-2H3
• InChIKey: RCGPHIBXUJWNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD11541537
• PubChem SID: 164319972
• PubChem CID: 41541737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5047693
• LogD (pH = 7.4): 2.5047693
• Log P: 2.5047693
• Molar Refractivity: 68.1407 cm^3
• Polarizability: 25.582264 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%