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

• ChemBase ID: 803100
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c(cc(c1)c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(cn1C)c1ccccc1
• InChI: InChI=1S/C14H15NO2/c1-3-17-14(16)13-9-12(10-15(13)2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
• InChIKey: GOXCHQNRNJIOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-phenyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-4-phenylpyrrole-2-carboxylate
• Synonyms: ETHYL 1-METHYL-4-PHENYL-1H-PYRROLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2043173
• LogD (pH = 7.4): 3.2043173
• Log P: 3.2043173
• Molar Refractivity: 67.5011 cm^3
• Polarizability: 27.037144 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%