ethyl 4-(2H-1,3-benzodioxol-5-yl)-2,4-dioxobutanoate

• ChemBase ID: 248330
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: C(=O)(CC(=O)c1cc2c(OCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12O6/c1-2-17-13(16)10(15)6-9(14)8-3-4-11-12(5-8)19-7-18-11/h3-5H,2,6-7H2,1H3
• InChIKey: ZYJILSFACFQGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD03411533
• PubChem SID: 164304240
• PubChem CID: 43186907

CALCULATED PROPERTIES

• Acid pKa: 8.788175
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0713868
• LogD (pH = 7.4): 2.0542088
• Log P: 2.0716102
• Molar Refractivity: 63.4355 cm^3
• Polarizability: 24.853216 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%