ethyl 2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 69009
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: [nH]1c(c(cc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4-5,9H,3H2,1-2H3
• InChIKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-methyl-1H-pyrrole-3-carboxylate; Ethyl 2-Methylpyrrole-3-carboxylate; 2-甲基吡咯-3-甲酸乙酯

Database IDs

• CAS Number: 936-12-9
• MDL Number: MFCD00101795
• PubChem SID: 162034739
• PubChem CID: 136747

CALCULATED PROPERTIES

• Acid pKa: 13.859769
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6129762
• LogD (pH = 7.4): 1.6129761
• Log P: 1.6129762
• Molar Refractivity: 42.7404 cm^3
• Polarizability: 16.076832 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: 95+%