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

• ChemBase ID: 17540
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1(c(cc(cc1)C=O)OC)OCC(=O)N1CCCC1
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C14H17NO4/c1-18-13-8-11(9-16)4-5-12(13)19-10-14(17)15-6-2-3-7-15/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: WQPVWMPVTAJJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-(2-oxo-2-pyrrolidin-1-yl-ethoxy)-benzaldehyde; 3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06358687
• PubChem SID: 160980847
• PubChem CID: 2517806

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.8945959
• LogD (pH = 7.4): 0.8945959
• Log P: 0.8945959
• Molar Refractivity: 70.8096 cm^3
• Polarizability: 26.97783 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.582253
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%