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

• ChemBase ID: 229431
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(c(c([nH]c1C)C(=O)CCl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)CCl
• InChI: InChI=1S/C11H14ClNO3/c1-4-16-11(15)9-6(2)10(8(14)5-12)13-7(9)3/h13H,4-5H2,1-3H3
• InChIKey: GBOIWLVLZHQEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 950-86-7
• MDL Number: MFCD01124420
• PubChem SID: 164285341
• PubChem CID: 261913

CALCULATED PROPERTIES

• Acid pKa: 11.164004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1413891
• LogD (pH = 7.4): 2.1413245
• Log P: 2.14139
• Molar Refractivity: 62.8151 cm^3
• Polarizability: 23.475367 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%