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

• ChemBase ID: 252997
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(c(c(c([nH]1)C)C(=O)CCl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)CCl)C
• InChI: InChI=1S/C11H14ClNO3/c1-4-16-11(15)10-6(2)9(7(3)13-10)8(14)5-12/h13H,4-5H2,1-3H3
• InChIKey: QQCNATJRDMZOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691283
• PubChem SID: 164308907
• PubChem CID: 11184119

CALCULATED PROPERTIES

• Acid pKa: 10.966417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1413887
• LogD (pH = 7.4): 2.1412866
• Log P: 2.14139
• Molar Refractivity: 62.8151 cm^3
• Polarizability: 23.475643 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%