1-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 240252
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(n(c(c1)C)CC(=O)OCC)C)C(=O)O
• Canonical SMILES: CCOC(=O)Cn1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C11H15NO4/c1-4-16-10(13)6-12-7(2)5-9(8(12)3)11(14)15/h5H,4,6H2,1-3H3,(H,14,15)
• InChIKey: KGIYUGUJTXUTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxy-2-oxoethyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12157282
• PubChem SID: 164296162
• PubChem CID: 60811206

CALCULATED PROPERTIES

• Acid pKa: 3.3902395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78270763
• LogD (pH = 7.4): -2.0911653
• Log P: 1.3141968
• Molar Refractivity: 58.8714 cm^3
• Polarizability: 22.09848 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%