2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid

• ChemBase ID: 250592
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)CCC1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H13NO4/c14-11-2-1-7-13(11)9-3-5-10(6-4-9)17-8-12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
• InChIKey: ZJAZOQRDYBOLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)phenoxyacetic acid
• Synonyms: [4-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD00440779
• PubChem SID: 164306502
• PubChem CID: 7131269

CALCULATED PROPERTIES

• Acid pKa: 3.2672832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5915196
• LogD (pH = 7.4): -2.81049
• Log P: 0.6223373
• Molar Refractivity: 59.48 cm^3
• Polarizability: 23.09301 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%