5,7-diethyl 2H,3H,6H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate

• ChemBase ID: 141981
• Molecular Formular: C12H15NO6
• Molecular Mass: 269.2506
• Monoisotopic Mass: 269.08993721
• SMILES: CCOC(=O)c1c2c(c([nH]1)C(=O)OCC)OCCO2
• Canonical SMILES: CCOC(=O)c1[nH]c(c2c1OCCO2)C(=O)OCC
• InChI: InChI=1S/C12H15NO6/c1-3-16-11(14)7-9-10(19-6-5-18-9)8(13-7)12(15)17-4-2/h13H,3-6H2,1-2H3
• InChIKey: PRLDMMBRDYVWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl 2H,3H,6H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate
• IUPAC Traditional name: 5,7-diethyl 2H,3H,6H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate
• Synonyms: Diethyl-3,4-ethylenedioxypyrrole-2,5-dicarboxylate; 3,4-乙基二氧吡咯-2,5-二羧酸二乙酯

Database IDs

• CAS Number: 870704-19-1
• MDL Number: MFCD05865211
• PubChem SID: 162236213; 24882834
• PubChem CID: 16217732

CALCULATED PROPERTIES

• Acid pKa: 7.6729665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1242852
• LogD (pH = 7.4): 0.968681
• Log P: 1.1268345
• Molar Refractivity: 65.077 cm^3
• Polarizability: 25.049786 Å^3
• Polar Surface Area: 86.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15NO6

DETAILS

Sigma Aldrich - 637165

Application
Starting monomer for a variety of etheylenedioxypyrrole (EDOP) conductive and electrooptical polymers.
Packaging
500 mg in glass bottle