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

• ChemBase ID: 256028
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(oc(cc1)C=O)c1cnccc1
• Canonical SMILES: O=Cc1ccc(o1)c1cccnc1
• InChI: InChI=1S/C10H7NO2/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-7H
• InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-3-yl)furan-2-carbaldehyde
• Synonyms: 5-pyridin-3-yl-2-furaldehyde

Database IDs

• CAS Number: 38588-49-7
• MDL Number: MFCD06802592
• PubChem SID: 164311938
• PubChem CID: 12215260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0784218
• LogD (pH = 7.4): 1.095328
• Log P: 1.0955489
• Molar Refractivity: 47.8897 cm^3
• Polarizability: 19.153137 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%