4-(2,4-dichlorobenzoyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 42542
• Molecular Formular: C14H12Cl2N2O3
• Molecular Mass: 327.16268
• Monoisotopic Mass: 326.02249761
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1[nH]cc(c1)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O3/c15-9-1-2-10(11(16)6-9)13(20)8-5-12(18-7-8)14(21)17-3-4-19/h1-2,5-7,18-19H,3-4H2,(H,17,21)
• InChIKey: KUTBKVVXLJRQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorobenzoyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-(2,4-dichlorobenzoyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
• Synonyms: 4-(2,4-Dichlorobenzoyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD00141924
• PubChem SID: 162047305
• PubChem CID: 2764479

CALCULATED PROPERTIES

• Acid pKa: 10.557665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.024784
• LogD (pH = 7.4): 2.024497
• Log P: 2.024788
• Molar Refractivity: 81.1468 cm^3
• Polarizability: 30.699862 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%