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

• ChemBase ID: 815794
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1C)C(=O)OCC
• InChI: InChI=1S/C11H15NO4/c1-4-15-10(13)8-6-12-9(7(8)3)11(14)16-5-2/h6,12H,4-5H2,1-3H3
• InChIKey: KJPYNVNXXUELAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 5448-16-8

CALCULATED PROPERTIES

• Acid pKa: 9.681158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2070947
• LogD (pH = 7.4): 2.2049396
• Log P: 2.2071223
• Molar Refractivity: 59.2833 cm^3
• Polarizability: 22.395092 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%