4-(furan-2-yl)-2,4-dioxobutanoic acid

• ChemBase ID: 73429
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: o1c(ccc1)C(=O)CC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)CC(=O)c1ccco1
• InChI: InChI=1S/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
• InChIKey: DQHQTWRAARLYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2,4-dioxobutanoic acid
• IUPAC Traditional name: 4-(furan-2-yl)-2,4-dioxobutanoic acid
• Synonyms: 4-(Fur-2-yl)-2,4-dioxobutanoic acid

Database IDs

• CAS Number: 105356-51-2
• MDL Number: MFCD06245358
• PubChem SID: 162038349
• PubChem CID: 510839

CALCULATED PROPERTIES

• Acid pKa: 2.0175252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.432122
• LogD (pH = 7.4): -2.7508383
• Log P: 0.7725881
• Molar Refractivity: 40.5418 cm^3
• Polarizability: 15.427841 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant