4-{2-[(pyridin-2-yl)amino]ethoxy}benzaldehyde

• ChemBase ID: 177173
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1c(ccc(c1)C=O)OCCNc1ncccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCNc1ccccn1
• InChI: InChI=1S/C14H14N2O2/c17-11-12-4-6-13(7-5-12)18-10-9-16-14-3-1-2-8-15-14/h1-8,11H,9-10H2,(H,15,16)
• InChIKey: JVWGQRVBARRDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(pyridin-2-yl)amino]ethoxy}benzaldehyde
• IUPAC Traditional name: 4-[2-(pyridin-2-ylamino)ethoxy]benzaldehyde
• Synonyms: 4-[2-(2-Pyridinylamino)ethoxy]benzaldehyde; 4-[2-[(Pyridin-2-yl)amino]ethoxy]benzaldehyde; 4-[N-(2-Pyridylamino)ethoxy]benzaldehyde

Database IDs

• CAS Number: 643764-87-8
• PubChem SID: 164233083
• PubChem CID: 29986735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1829151
• LogD (pH = 7.4): 2.1152513
• Log P: 2.179361
• Molar Refractivity: 71.5446 cm^3
• Polarizability: 26.414896 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - P991880

Rosiglitazone intermediate.