ethyl 4-acetyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 804714
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [nH]1c(cc(c1)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1)C(=O)C
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h4-5,10H,3H2,1-2H3
• InChIKey: PHZSCVNFRGWVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-1H-pyrrole-2-carboxylate
• Synonyms: ETHYL 4-ACETYL-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 119647-69-7

CALCULATED PROPERTIES

• Acid pKa: 9.524141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89102393
• LogD (pH = 7.4): 0.8879339
• Log P: 0.8910635
• Molar Refractivity: 47.871 cm^3
• Polarizability: 18.08186 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%