4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

• ChemBase ID: 238059
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(cc([nH]c1)C(=O)OCC)C(=O)CCC(=O)O
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H13NO5/c1-2-17-11(16)8-5-7(6-12-8)9(13)3-4-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
• InChIKey: UYAREPYLHMHXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
• Synonyms: 4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD02327483
• PubChem SID: 164293969
• PubChem CID: 23908396

CALCULATED PROPERTIES

• Acid pKa: 3.4911542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2842935
• LogD (pH = 7.4): -2.6654642
• Log P: 0.71592623
• Molar Refractivity: 58.7643 cm^3
• Polarizability: 22.374058 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%