5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 230740
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)O
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C10H13NO4/c1-4-15-10(14)8-5(2)7(9(12)13)6(3)11-8/h11H,4H2,1-3H3,(H,12,13)
• InChIKey: VZZQCXPDRSMKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-ethyl ester

Database IDs

• CAS Number: 5408-10-6
• MDL Number: MFCD00097477
• PubChem SID: 164286650
• PubChem CID: 223279

CALCULATED PROPERTIES

• Acid pKa: 3.1498318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6202913
• LogD (pH = 7.4): -1.7498599
• Log P: 1.7039816
• Molar Refractivity: 54.9153 cm^3
• Polarizability: 20.256807 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%