ethyl 5-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 812060
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: [nH]1cc(cc1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)11-8-12(14-9-11)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
• InChIKey: XGAUDZLAAYUFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 5-PHENYL-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 161958-61-8

CALCULATED PROPERTIES

• Acid pKa: 12.230401
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9806414
• LogD (pH = 7.4): 2.9806352
• Log P: 2.9806414
• Molar Refractivity: 62.6044 cm^3
• Polarizability: 25.267084 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%