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

• ChemBase ID: 240380
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: c1(c(n(c(c1)C)OCc1ccccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)OCc1ccccc1)C
• InChI: InChI=1S/C15H16ClNO2/c1-11-8-14(15(18)9-16)12(2)17(11)19-10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
• InChIKey: PZXIRHHJWYDRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363486
• PubChem SID: 164296290
• PubChem CID: 2554573

CALCULATED PROPERTIES

• Acid pKa: 15.159974
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9773726
• LogD (pH = 7.4): 2.9773726
• Log P: 2.9773726
• Molar Refractivity: 78.5424 cm^3
• Polarizability: 29.23432 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%