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

• ChemBase ID: 17306
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(c2cccs2)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cccs1
• InChI: InChI=1S/C9H8N2O3S/c12-8(13)4-3-7-10-9(11-14-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: KXJGVLSBXNIPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02679790
• PubChem SID: 160980613
• PubChem CID: 2811301

CALCULATED PROPERTIES

• Acid pKa: 4.05855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34054288
• LogD (pH = 7.4): -1.3533307
• Log P: 1.7943637
• Molar Refractivity: 64.3091 cm^3
• Polarizability: 20.554203 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%