5-chloro-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 268953
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: n1c(noc1Cl)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)Cl
• InChI: InChI=1S/C10H9ClN2O3/c1-14-7-4-3-6(5-8(7)15-2)9-12-10(11)16-13-9/h3-5H,1-2H3
• InChIKey: JHEMIGZRMCNGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-chloro-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-chloro-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD12815772
• PubChem SID: 164324863
• PubChem CID: 50989205

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6758387
• LogD (pH = 7.4): 2.6758387
• Log P: 2.6758387
• Molar Refractivity: 70.0375 cm^3
• Polarizability: 22.867006 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%