ethyl 5-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 18459
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1cc([nH]c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc([nH]1)C
• InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
• InChIKey: RIUNZXNCMZMRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 5-methyl-1H-pyrrole-2-carboxylate; 5-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 3284-51-3
• MDL Number: MFCD01006731
• PubChem SID: 160981766
• PubChem CID: 96598

CALCULATED PROPERTIES

• Acid pKa: 12.898269
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5329772
• LogD (pH = 7.4): 1.532976
• Log P: 1.5329773
• Molar Refractivity: 42.6179 cm^3
• Polarizability: 16.0762 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%