ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 86332
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c(c(cc1C)C(=O)OCC)C)Cc1ccncc1
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)Cc1ccncc1)C
• InChI: InChI=1S/C15H18N2O2/c1-4-19-15(18)14-9-11(2)17(12(14)3)10-13-5-7-16-8-6-13/h5-9H,4,10H2,1-3H3
• InChIKey: TXRQXFLJMCNBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
• Synonyms: ethyl 2,5-dimethyl-1-(4-pyridylmethyl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-53-6
• MDL Number: MFCD00204224
• PubChem SID: 162073448
• PubChem CID: 2742172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2677872
• LogD (pH = 7.4): 2.5376685
• Log P: 2.5430143
• Molar Refractivity: 75.2425 cm^3
• Polarizability: 28.283915 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%