3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 250304
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(nc(on1)CCC(=O)O)c1cscc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cscc1
• InChI: InChI=1S/C9H8N2O3S/c12-8(13)2-1-7-10-9(11-14-7)6-3-4-15-5-6/h3-5H,1-2H2,(H,12,13)
• InChIKey: VOHGDZLOSDQUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-thien-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD07344321
• PubChem SID: 164306214
• PubChem CID: 7130891

CALCULATED PROPERTIES

• Acid pKa: 3.9915445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37409073
• LogD (pH = 7.4): -1.2970955
• Log P: 1.8922337
• Molar Refractivity: 64.525 cm^3
• Polarizability: 20.54756 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%