2-(2-oxo-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl)acetic acid

• ChemBase ID: 248028
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(nc(oc1=O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(oc1=O)c1ccccc1
• InChI: InChI=1S/C10H8N2O4/c13-8(14)6-12-10(15)16-9(11-12)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: BJXYHDVNKLAICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71679-70-4
• MDL Number: MFCD06655501
• PubChem SID: 164303938
• PubChem CID: 4962067

CALCULATED PROPERTIES

• Acid pKa: 3.2776892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84073716
• LogD (pH = 7.4): -2.067462
• Log P: 1.3632693
• Molar Refractivity: 52.8676 cm^3
• Polarizability: 20.208906 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%