ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 41765
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: C1(=C(N(C(=O)C1)CCc1sccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)C1)CCc1cccs1
• InChI: InChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-13(16)15(10(12)2)7-6-11-5-4-8-19-11/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: MFWSBLRTLDPUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-oxo-1-[2-(thiophen-2-yl)ethyl]-4H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-methyl-5-oxo-1-[2-(2-thienyl)ethyl]-4,5-dihydro-1H-pyrrole-3-carboxylate; Ethyl 4,5-dihydro-2-methyl-5-oxo-1-(2-thien-2-ylethyl)-1H-pyrrole-3-carboxylate 95%

Database IDs

• CAS Number: 885949-74-6
• MDL Number: MFCD06659564
• PubChem SID: 162046528
• PubChem CID: 2764106

CALCULATED PROPERTIES

• Acid pKa: 10.695636
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8254874
• LogD (pH = 7.4): 1.8252704
• Log P: 1.8254901
• Molar Refractivity: 74.9516 cm^3
• Polarizability: 28.433218 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%