2-{[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

• ChemBase ID: 248628
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: n1c(noc1SCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)SCC(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-16-8-4-2-3-7(5-8)10-12-11(17-13-10)18-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: XDZTYOVTBTVIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD18046433
• PubChem SID: 164304538
• PubChem CID: 62957401

CALCULATED PROPERTIES

• Acid pKa: 3.6923506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67353785
• LogD (pH = 7.4): -0.86364686
• Log P: 2.4808044
• Molar Refractivity: 77.0128 cm^3
• Polarizability: 25.591963 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%