ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 812579
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: [nH]1c(c(c(c1)CC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1CC)CC
• InChI: InChI=1S/C11H17NO2/c1-4-8-7-12-10(9(8)5-2)11(13)14-6-3/h7,12H,4-6H2,1-3H3
• InChIKey: MKUZPHYOCYYXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate
• Synonyms: 3,4-DIETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 157873-93-3

CALCULATED PROPERTIES

• Acid pKa: 14.573575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.249396
• LogD (pH = 7.4): 3.249396
• Log P: 3.249396
• Molar Refractivity: 56.7526 cm^3
• Polarizability: 21.512722 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%