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

• ChemBase ID: 232886
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H16ClNO3/c1-10-5-13(14(19)7-17)11(2)18(10)8-12-3-4-15-16(6-12)21-9-20-15/h3-6H,7-9H2,1-2H3
• InChIKey: QRKFJGQGFQQWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632036
• PubChem SID: 164288796
• PubChem CID: 2412322

CALCULATED PROPERTIES

• Acid pKa: 15.355184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1186266
• LogD (pH = 7.4): 3.1186266
• Log P: 3.1186266
• Molar Refractivity: 81.5484 cm^3
• Polarizability: 30.969288 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%