4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 17517
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)COc2ccc(cc2)C=O)CCCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C13H15NO3/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14/h3-6,9H,1-2,7-8,10H2
• InChIKey: FPZGFXMEYUZEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 4-(2-Oxo-2-pyrrolidin-1-yl-ethoxy)-benzaldehyde; 4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzaldehyde

Database IDs

• CAS Number: 438229-79-9
• MDL Number: MFCD03075290
• PubChem SID: 160980824
• PubChem CID: 2167954

CALCULATED PROPERTIES

• Acid pKa: 16.586693
• 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: 24.438248 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false