2-chloro-1-[1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 31498
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C15H16ClNO2/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
• InChIKey: SAQCWFFCZGDERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-Chloro-1-[1-(3-methoxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone; 2-chloro-1-[1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD07791994
• PubChem SID: 160994805
• PubChem CID: 6501007

CALCULATED PROPERTIES

• Acid pKa: 15.319744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2377
• LogD (pH = 7.4): 2.2377
• Log P: 2.2377
• Molar Refractivity: 87.729 cm^3
• Polarizability: 29.90766 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%