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

• ChemBase ID: 10510
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: n1oc(nc1c1cccs1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1cccs1
• InChI: InChI=1S/C10H10N2O3S/c13-9(14)5-1-4-8-11-10(12-15-8)7-3-2-6-16-7/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: GTNLKFHXTQTTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849925-06-0
• MDL Number: MFCD03426087
• PubChem SID: 160973817
• PubChem CID: 2761154

CALCULATED PROPERTIES

• Acid pKa: 4.0504456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7530157
• LogD (pH = 7.4): -0.9382558
• Log P: 2.214603
• Molar Refractivity: 68.9101 cm^3
• Polarizability: 22.374722 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C
• Hydrophobicity(logP): 1.463

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%