ethyl 1H-pyrrole-2-carboxylate

• ChemBase ID: 41225
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(C(=O)OCC)[nH]ccc1
• Canonical SMILES: CCOC(=O)c1ccc[nH]1
• InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
• InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrole-2-carboxylate
• Synonyms: Pyrrole-2-carboxylic Acid Ethyl Ester; 2-Ethoxycarbonylpyrrole; Ethyl 1H-Pyrrole-2-carboxylate; Ethyl 2-pyrrolecarboxylate; NSC 81360; Ethyl Pyrrole-2-carboxylate; Ethyl pyrrole-2-carboxylate; Ethyl 1H-pyrrole-2-carboxylate; 2-(Ethoxycarbonyl)-1H-pyrrole; 2-吡咯甲酸乙酯

Database IDs

• CAS Number: 2199-43-1
• EC Number: 000-000-0
• MDL Number: MFCD00817049
• Beilstein Number: 2645
• PubChem SID: 162045988
• PubChem CID: 255670

CALCULATED PROPERTIES

• Acid pKa: 12.647637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.333416
• LogD (pH = 7.4): 1.3334136
• Log P: 1.333416
• Molar Refractivity: 37.4682 cm^3
• Polarizability: 14.31728 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C; 37-39°C
• Boiling Point: 70°C/0.8mm
• Hydrophobicity(logP): 1.654

Safety Information

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

Product Information

• Purity: >95%; >97%; 95%; 98%; 98+%

DETAILS

Toronto Research Chemicals - E925775

A pyrole derivative used in the preparation of heterocyclic bioactive agents and other pharmaceutical compounds. A catalyst in olefin polymerization.

REFERENCES

• Psorchak, E. et al.: ChemMedChem, 4, 45 (2009)
• Rane, R. et al.: Bioorg. Med. Chem. Lett., 20, 5681 (2009)