methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate

• ChemBase ID: 115281
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: C(=O)(CC(=O)c1cc2c(OCCO2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3
• InChIKey: YFHDIUJBCCTRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD06496401
• PubChem SID: 162099927
• PubChem CID: 4736883

CALCULATED PROPERTIES

• Acid pKa: 8.83333
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6044999
• LogD (pH = 7.4): 1.5889877
• Log P: 1.6047014
• Molar Refractivity: 63.8774 cm^3
• Polarizability: 24.85563 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.64

Product Information

• Purity: 95+%