3-(furan-2-yl)-2-oxopropanoic acid

• ChemBase ID: 246875
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: C(=O)(C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C(=O)Cc1ccco1
• InChI: InChI=1S/C7H6O4/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
• InChIKey: WYJIHKGNYDLFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-oxopropanoic acid
• Synonyms: 3-(furan-2-yl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD04971656
• PubChem SID: 164302785
• PubChem CID: 2049778

CALCULATED PROPERTIES

• Acid pKa: 2.198053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1399155
• LogD (pH = 7.4): -2.5598822
• Log P: 0.9604604
• Molar Refractivity: 35.1025 cm^3
• Polarizability: 13.452988 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.3

Product Information

• Purity: 95%