sodium 3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoate

• ChemBase ID: 190783
• Molecular Formular: C12H16NNaO4
• Molecular Mass: 261.24951
• Monoisotopic Mass: 261.09770228
• SMILES: c1([nH]c(c(c1C)CCC(=O)[O-])C)C(=O)OCC.[Na+]
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)[O-])C.[Na+]
• InChI: InChI=1S/C12H17NO4.Na/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15;/h13H,4-6H2,1-3H3,(H,14,15);/q;+1/p-1
• InChIKey: ZEXYRVMJPAIFSO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoate
• IUPAC Traditional name: sodium 3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoate

Database IDs

• PubChem SID: 164246693
• PubChem CID: 23684363

CALCULATED PROPERTIES

• Acid pKa: 4.129059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7426753
• LogD (pH = 7.4): -0.9517322
• Log P: 2.1287158
• Molar Refractivity: 74.4048 cm^3
• Polarizability: 23.81178 Å^3
• Polar Surface Area: 82.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds