5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 253518
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: n1(c(=O)cccc1)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1ccccc1=O
• InChI: InChI=1S/C11H9NO4/c13-10-3-1-2-6-12(10)7-8-4-5-9(16-8)11(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: BMWUBMWNKZHABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-oxopyridin-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2-oxopyridin-1(2H)-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD08444520
• PubChem SID: 164309428
• PubChem CID: 16227869

CALCULATED PROPERTIES

• Acid pKa: 3.1141617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7546492
• LogD (pH = 7.4): -2.8565223
• Log P: 0.60284173
• Molar Refractivity: 57.0792 cm^3
• Polarizability: 20.660618 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.601

Product Information

• Purity: 95%