ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 35171
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C11H15NO3/c1-5-15-11(14)9-6(2)10(8(4)13)12-7(9)3/h12H,5H2,1-4H3
• InChIKey: ZCNAULQFSXEJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate; 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 6314-22-3
• MDL Number: MFCD00227068
• PubChem SID: 160998478
• PubChem CID: 22769

CALCULATED PROPERTIES

• Acid pKa: 11.350735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6040456
• LogD (pH = 7.4): 1.6040035
• Log P: 1.6040462
• Molar Refractivity: 58.0619 cm^3
• Polarizability: 21.596428 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.275

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%