1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloropropan-1-one

• ChemBase ID: 250087
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)C)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)c1[nH]c(c(c1C)C(=O)C)C)Cl
• InChI: InChI=1S/C11H14ClNO2/c1-5-9(8(4)14)7(3)13-10(5)11(15)6(2)12/h6,13H,1-4H3
• InChIKey: CYIJIRJFNHMPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloropropan-1-one
• Synonyms: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloropropan-1-one

Database IDs

• MDL Number: MFCD07339189
• PubChem SID: 164305997
• PubChem CID: 16226708

CALCULATED PROPERTIES

• Acid pKa: 12.24769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9075168
• LogD (pH = 7.4): 1.9075115
• Log P: 1.9075168
• Molar Refractivity: 60.9379 cm^3
• Polarizability: 22.744957 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%