2-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetic acid

• ChemBase ID: 41261
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: N1(C(=O)N(OC1CC(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(ON(C1=O)C)CC(=O)O
• InChI: InChI=1S/C12H14N2O5/c1-13-12(17)14(10(19-13)7-11(15)16)8-3-5-9(18-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,15,16)
• InChIKey: GWXZWHFAJLUZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-methoxyphenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetic acid
• Synonyms: 2-[4-(4-Methoxyphenyl)-2-methyl-3-oxo-1,2,4-oxadiazolan-5-yl]acetic acid

Database IDs

• MDL Number: MFCD08056624
• PubChem SID: 162046024
• PubChem CID: 18525996

CALCULATED PROPERTIES

• Acid pKa: 3.6320686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81280255
• LogD (pH = 7.4): -2.2799685
• Log P: 1.0516096
• Molar Refractivity: 63.873 cm^3
• Polarizability: 24.997152 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%