1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 75214
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: n1(c2ccc(cc2)C(=O)C)c(ccc1C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
• InChIKey: QYTWQHUEXYLNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
• Synonyms: N-(4-Acetylphenyl)-2,5-dimethylpyrrole; N-(4-Acetylphenyl)-2,5-dimethylpyrrole; N-(4-乙酰苯基)-2,5-二甲基吡咯

Database IDs

• CAS Number: 83935-45-9
• MDL Number: MFCD00051816
• Beilstein Number: 156837
• PubChem SID: 162040132
• PubChem CID: 522805

CALCULATED PROPERTIES

• Acid pKa: 16.521397
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8915346
• LogD (pH = 7.4): 2.8915346
• Log P: 2.8915346
• Molar Refractivity: 76.5126 cm^3
• Polarizability: 25.610535 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%