ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 293051
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: O=C(c1c[nH]cc1c1ccncc1)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]cc1c1ccncc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-14-7-10(11)9-3-5-13-6-4-9/h3-8,14H,2H2,1H3
• InChIKey: JPDVHPANJIDEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 197774-66-6
• MDL Number: MFCD08706465
• PubChem SID: 180678582
• PubChem CID: 479474

CALCULATED PROPERTIES

• Acid pKa: 13.309106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8039643
• LogD (pH = 7.4): 1.8424482
• Log P: 1.8429677
• Molar Refractivity: 60.57 cm^3
• Polarizability: 24.35675 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%