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

• ChemBase ID: 115282
• Molecular Formular: C12H10O6
• Molecular Mass: 250.2042
• Monoisotopic Mass: 250.04773804
• SMILES: C(=O)(CC(=O)c1cc2c(OCO2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10O6/c1-16-12(15)9(14)5-8(13)7-2-3-10-11(4-7)18-6-17-10/h2-4H,5-6H2,1H3
• InChIKey: PIOJWDDCFUZORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967386
• PubChem SID: 162099928
• PubChem CID: 4962678

CALCULATED PROPERTIES

• Acid pKa: 8.788757
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7145791
• LogD (pH = 7.4): 1.6974238
• Log P: 1.7148023
• Molar Refractivity: 58.6869 cm^3
• Polarizability: 23.032925 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Partition Coefficient: 0.75
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%; 95+%