5-(pyridin-3-yloxy)furan-2-carbaldehyde

• ChemBase ID: 91180
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: o1c(ccc1C=O)Oc1cnccc1
• Canonical SMILES: O=Cc1ccc(o1)Oc1cccnc1
• InChI: InChI=1S/C10H7NO3/c12-7-9-3-4-10(14-9)13-8-2-1-5-11-6-8/h1-7H
• InChIKey: GXAKPDWNMSFIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yloxy)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-3-yloxy)furan-2-carbaldehyde
• Synonyms: 5-(Pyridin-3-yloxy)-2-furaldehyde 97%; 5-(pyrid-3-yloxy)-2-furaldehyde

Database IDs

• CAS Number: 857284-14-1
• MDL Number: MFCD07772851
• PubChem SID: 162077884
• PubChem CID: 7162336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0796282
• LogD (pH = 7.4): 1.1173918
• Log P: 1.1179006
• Molar Refractivity: 48.3701 cm^3
• Polarizability: 18.560564 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%