ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 230674
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1(c(c([nH]c1C)C(=O)CC(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1[nH]c(c(c1C)C(=O)OCC)C
• InChI: InChI=1S/C14H19NO5/c1-5-19-11(17)7-10(16)13-8(3)12(9(4)15-13)14(18)20-6-2/h15H,5-7H2,1-4H3
• InChIKey: DIQGPRUTKMOZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 5-(2-Ethoxycarbonyl-acetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 963-69-9
• MDL Number: MFCD00706460
• PubChem SID: 164286584
• PubChem CID: 258378

CALCULATED PROPERTIES

• Acid pKa: 10.758745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2323077
• LogD (pH = 7.4): 2.2321281
• Log P: 1.9989767
• Molar Refractivity: 73.9237 cm^3
• Polarizability: 27.939003 Å^3
• Polar Surface Area: 85.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%