5-(pyridin-3-yloxy)furan-2-carboxylic acid

• ChemBase ID: 88970
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: n1cc(ccc1)Oc1ccc(o1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Oc1cccnc1
• InChI: InChI=1S/C10H7NO4/c12-10(13)8-3-4-9(15-8)14-7-2-1-5-11-6-7/h1-6H,(H,12,13)
• InChIKey: ZTYMSWYWSCYFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yloxy)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-3-yloxy)furan-2-carboxylic acid
• Synonyms: 5-(3-pyridinyloxy)-2-furoic acid; 5-[(Pyridin-3-yl)oxy]furan-2-carboxylic acid; 5-[(Pyridin-3-yl)oxy]-2-furoic acid 97%

Database IDs

• CAS Number: 852180-39-3
• MDL Number: MFCD03407385
• PubChem SID: 162075856
• PubChem CID: 7060545

CALCULATED PROPERTIES

• Acid pKa: 3.1164517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94025594
• LogD (pH = 7.4): -2.3044016
• Log P: -0.040840138
• Molar Refractivity: 49.0423 cm^3
• Polarizability: 19.054438 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%