2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid

• ChemBase ID: 250458
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)CCC1)c1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C12H13NO4/c14-11-5-2-6-13(11)9-3-1-4-10(7-9)17-8-12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16)
• InChIKey: HMGZHMDHVIKYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)phenoxyacetic acid
• Synonyms: [3-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD00440777
• PubChem SID: 164306368
• PubChem CID: 7131122

CALCULATED PROPERTIES

• Acid pKa: 3.5453825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3256669
• LogD (pH = 7.4): -2.738992
• Log P: 0.6223373
• Molar Refractivity: 59.48 cm^3
• Polarizability: 23.093754 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%