methyl 5-(pyridin-3-yloxy)furan-2-carboxylate

• ChemBase ID: 88996
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: o1c(ccc1C(=O)OC)Oc1cccnc1
• Canonical SMILES: COC(=O)c1ccc(o1)Oc1cccnc1
• InChI: InChI=1S/C11H9NO4/c1-14-11(13)9-4-5-10(16-9)15-8-3-2-6-12-7-8/h2-7H,1H3
• InChIKey: FRZDTNCNVQRZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(pyridin-3-yloxy)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(pyridin-3-yloxy)furan-2-carboxylate
• Synonyms: Methyl 5-(pyridin-3-yloxy)-2-furoate 97%

Database IDs

• CAS Number: 852180-38-2
• MDL Number: MFCD07368496
• PubChem SID: 162075882
• PubChem CID: 7162331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3706267
• LogD (pH = 7.4): 1.4083668
• Log P: 1.4088752
• Molar Refractivity: 53.8114 cm^3
• Polarizability: 21.117905 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79.5°C

Safety Information

• Storage Warning: Harmful