2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 239151
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1CC)C(=O)OCC)C
• InChI: InChI=1S/C13H19NO4/c1-5-9-10(12(15)17-6-2)8(4)14-11(9)13(16)18-7-3/h14H,5-7H2,1-4H3
• InChIKey: SFMDBZMSVLCBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 2,4-diethyl 3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD00030394
• PubChem SID: 164295061
• PubChem CID: 2825672

CALCULATED PROPERTIES

• Acid pKa: 9.953287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.851239
• LogD (pH = 7.4): 2.850188
• Log P: 2.8512523
• Molar Refractivity: 69.034 cm^3
• Polarizability: 25.981133 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.822

Product Information

• Purity: 95%