4-(methoxycarbonyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 261129
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(c([nH]c1C)C(=O)O)CCC)C(=O)OC
• Canonical SMILES: CCCc1c([nH]c(c1C(=O)OC)C)C(=O)O
• InChI: InChI=1S/C11H15NO4/c1-4-5-7-8(11(15)16-3)6(2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
• InChIKey: XFNHFVZKCXKKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(methoxycarbonyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12912795
• PubChem SID: 164317039
• PubChem CID: 45791713

CALCULATED PROPERTIES

• Acid pKa: 3.4656103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2116016
• LogD (pH = 7.4): -1.1490228
• Log P: 2.236311
• Molar Refractivity: 59.3687 cm^3
• Polarizability: 22.080423 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%