ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 79351
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: [nH]1c(c(c(c1C)CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CC)C
• InChI: InChI=1S/C11H17NO2/c1-5-9-7(3)10(12-8(9)4)11(13)14-6-2/h12H,5-6H2,1-4H3
• InChIKey: GIGBRYTXWUHNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: 3,5-Dimethyl-2-(ethoxycarbonyl)-4-ethyl-1H-pyrrole; Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 2199-47-5
• MDL Number: MFCD00030376
• PubChem SID: 162044114
• PubChem CID: 137480

CALCULATED PROPERTIES

• Acid pKa: 14.869628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0043888
• LogD (pH = 7.4): 3.0043888
• Log P: 3.0043888
• Molar Refractivity: 57.3013 cm^3
• Polarizability: 21.435766 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

• Storage Warning: Irritant