1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 30682
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-2-18-11-6-4-3-5-10(11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)
• InChIKey: OBDVPBLMUOHJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(2-Ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 568558-24-7
• MDL Number: MFCD03834521
• PubChem SID: 160993989
• PubChem CID: 3709814

CALCULATED PROPERTIES

• Acid pKa: 3.9952445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63423413
• LogD (pH = 7.4): -2.2819774
• Log P: 0.87981385
• Molar Refractivity: 64.2299 cm^3
• Polarizability: 24.924547 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 0.749
• Hydrophobicity(logP): 2.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%