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

• ChemBase ID: 233637
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)C(Cl)C
• InChI: InChI=1S/C12H16ClNO3/c1-5-17-12(16)9-6(2)10(14-8(9)4)11(15)7(3)13/h7,14H,5H2,1-4H3
• InChIKey: JVNGIXTYBDQIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618148
• PubChem SID: 164289547
• PubChem CID: 3812422

CALCULATED PROPERTIES

• Acid pKa: 11.133793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7101533
• LogD (pH = 7.4): 2.710084
• Log P: 2.7101543
• Molar Refractivity: 67.309 cm^3
• Polarizability: 25.302671 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150°C
• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%