2-[2-oxo-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]acetic acid

• ChemBase ID: 250330
• Molecular Formular: C8H6N2O4S
• Molecular Mass: 226.20924
• Monoisotopic Mass: 226.00482768
• SMILES: c1(oc(=O)n(n1)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cn1nc(oc1=O)c1cccs1
• InChI: InChI=1S/C8H6N2O4S/c11-6(12)4-10-8(13)14-7(9-10)5-2-1-3-15-5/h1-3H,4H2,(H,11,12)
• InChIKey: ZTKUPPLGYYWWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345581
• PubChem SID: 164306240
• PubChem CID: 7130932

CALCULATED PROPERTIES

• Acid pKa: 3.422698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78970265
• LogD (pH = 7.4): -2.120915
• Log P: 1.2761507
• Molar Refractivity: 49.7575 cm^3
• Polarizability: 19.032238 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%