2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 101765
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Cl)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H13Cl2NO/c1-9-7-13(14(18)8-15)10(2)17(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3
• InChIKey: OYEPFHWXRWTABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone; 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• CAS Number: 571159-05-2
• MDL Number: MFCD03986069
• PubChem SID: 162087147
• PubChem CID: 2060458

CALCULATED PROPERTIES

• Acid pKa: 15.319805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0084
• LogD (pH = 7.4): 3.0084
• Log P: 3.0084
• Molar Refractivity: 86.0706 cm^3
• Polarizability: 29.246483 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.311

Product Information

• Purity: 95+%; 97%