ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 116411
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(c[nH]c1C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]cc1c1ccccc1
• InChI: InChI=1S/C14H15NO2/c1-3-17-14(16)13-10(2)15-9-12(13)11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3
• InChIKey: ITWKYSAIWTTWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: 2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00591127
• PubChem SID: 162101525
• PubChem CID: 230431

CALCULATED PROPERTIES

• Acid pKa: 13.779023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2602015
• LogD (pH = 7.4): 3.2602015
• Log P: 3.2602015
• Molar Refractivity: 67.8766 cm^3
• Polarizability: 27.042429 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.337

Product Information

• Purity: 95+%