2,4-diethyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 814599
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1OC)C(=O)OCC
• InChI: InChI=1S/C11H15NO5/c1-4-16-10(13)7-6-12-8(9(7)15-3)11(14)17-5-2/h6,12H,4-5H2,1-3H3
• InChIKey: LXEGDWJIWBTXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate
• Synonyms: diethyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 91248-62-3

CALCULATED PROPERTIES

• Acid pKa: 8.712428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5357733
• LogD (pH = 7.4): 1.5161628
• Log P: 1.5360296
• Molar Refractivity: 60.7053 cm^3
• Polarizability: 23.196037 Å^3
• Polar Surface Area: 77.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%