1-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 232793
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc2c(OCO2)cc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H14ClNO3/c1-9-5-12(13(18)7-16)10(2)17(9)11-3-4-14-15(6-11)20-8-19-14/h3-6H,7-8H2,1-2H3
• InChIKey: DFBQRLUVTMZNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
• Synonyms: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone

Database IDs

• MDL Number: MFCD04625516
• PubChem SID: 164288703
• PubChem CID: 2405249

CALCULATED PROPERTIES

• Acid pKa: 15.319742
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1747
• LogD (pH = 7.4): 2.1747
• Log P: 2.1747
• Molar Refractivity: 87.0327 cm^3
• Polarizability: 29.87019 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%