ethyl 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 230823
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(c(c([nH]c1C)C)C(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C(=O)CCl)C
• InChI: InChI=1S/C11H14ClNO3/c1-4-16-11(15)10-7(3)13-6(2)9(10)8(14)5-12/h13H,4-5H2,1-3H3
• InChIKey: ZRAOZMOUBXPYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 4-(2-Chloro-acetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 125102-42-3
• MDL Number: MFCD03950735
• PubChem SID: 164286733
• PubChem CID: 2396339

CALCULATED PROPERTIES

• Acid pKa: 11.217023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.907528
• LogD (pH = 7.4): 1.9074707
• Log P: 1.9075289
• Molar Refractivity: 63.0461 cm^3
• Polarizability: 23.475973 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90°C
• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%