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

• ChemBase ID: 252129
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(c(c(n(c1C)CC)C)C(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C(=O)CCl)c(n(c1C)CC)C
• InChI: InChI=1S/C13H18ClNO3/c1-5-15-8(3)11(10(16)7-14)12(9(15)4)13(17)18-6-2/h5-7H2,1-4H3
• InChIKey: DFWRGLSBDVZQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239626
• PubChem SID: 164308039
• PubChem CID: 9167368

CALCULATED PROPERTIES

• Acid pKa: 14.844088
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4880128
• LogD (pH = 7.4): 2.4880128
• Log P: 2.4880128
• Molar Refractivity: 72.6914 cm^3
• Polarizability: 27.053524 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%