ethyl 2-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 88616
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: [nH]1c(c(cc1)C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1[nH]ccc1C(=O)OCC
• InChI: InChI=1S/C11H15NO4/c1-3-15-10(13)7-9-8(5-6-12-9)11(14)16-4-2/h5-6,12H,3-4,7H2,1-2H3
• InChIKey: YVLGULDSGMYQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate; Ethyl [3-(ethoxycarbonyl)-1H-pyrrol-2-yl]acetate; Ethyl 2-[(ethoxycarbonyl)methyl]-1H-pyrrole-3-carboxylate; 2-[(Ethoxycarbonyl)methyl]pyrrole-3-carboxylic acid ethy l ester; Ethyl 2-[(ethoxycarbonyl)methyl]pyrrole-3-carboxylate

Database IDs

• CAS Number: 25472-44-0
• MDL Number: MFCD09743406
• PubChem SID: 162075538
• PubChem CID: 12391890

CALCULATED PROPERTIES

• Acid pKa: 11.929602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4738661
• LogD (pH = 7.4): 1.473854
• Log P: 1.4738662
• Molar Refractivity: 58.2935 cm^3
• Polarizability: 22.486506 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 87-89°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%