2-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 238822
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(N1CCCC1)COc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C13H15NO3/c15-9-11-5-1-2-6-12(11)17-10-13(16)14-7-3-4-8-14/h1-2,5-6,9H,3-4,7-8,10H2
• InChIKey: LIGWFZVNSDLFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06655181
• PubChem SID: 164294732
• PubChem CID: 4992160

CALCULATED PROPERTIES

• Acid pKa: 16.585606
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0522672
• LogD (pH = 7.4): 1.0522672
• Log P: 1.0522672
• Molar Refractivity: 64.3464 cm^3
• Polarizability: 24.44073 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%