3-chloro-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 238041
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: c1(c(ccc(c1)C=O)OCCN1CCCCC1)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCCN1CCCCC1
• InChI: InChI=1S/C14H18ClNO2/c15-13-10-12(11-17)4-5-14(13)18-9-8-16-6-2-1-3-7-16/h4-5,10-11H,1-3,6-9H2
• InChIKey: HVLFWRSATDFLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-chloro-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-chloro-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD16501082
• PubChem SID: 164293951
• PubChem CID: 61682177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3888264
• LogD (pH = 7.4): 2.8223455
• Log P: 3.0011322
• Molar Refractivity: 74.0711 cm^3
• Polarizability: 28.475965 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.632

Product Information

• Purity: 95%