2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 232788
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H16ClNO3/c1-10-7-13(14(19)9-17)11(2)18(10)12-3-4-15-16(8-12)21-6-5-20-15/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: MEJKHNWAWMQUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD04625518
• PubChem SID: 164288698
• PubChem CID: 2405257

CALCULATED PROPERTIES

• Acid pKa: 15.319742
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8072
• LogD (pH = 7.4): 1.8072
• Log P: 1.8072
• Molar Refractivity: 92.2232 cm^3
• Polarizability: 31.708937 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.768

Product Information

• Purity: 95%