1-acetyl-5-phenyl-1H-pyrrol-3-yl acetate

• ChemBase ID: 159067
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1c(cc(n1C(=O)C)c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cn(c(c1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C14H13NO3/c1-10(16)15-9-13(18-11(2)17)8-14(15)12-6-4-3-5-7-12/h3-9H,1-2H3
• InChIKey: WKSITCBIIIHVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-phenyl-1H-pyrrol-3-yl acetate
• IUPAC Traditional name: 1-acetyl-5-phenylpyrrol-3-yl acetate
• Synonyms: 1-[4-(Acetyloxy)-2-phenyl-1H-pyrrol-1-yl]ethanone; 1-Acetyl-5-phenyl-1H-pyrrol-3-ol Acetate; N-Acetyl-3-acetoxy-5-phenylpyrrole

Database IDs

• CAS Number: 100750-39-8
• PubChem SID: 162253202
• PubChem CID: 13785326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5474265
• LogD (pH = 7.4): 1.5474265
• Log P: 1.5474265
• Molar Refractivity: 66.2332 cm^3
• Polarizability: 27.13828 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Orange Solid
• Melting Point: 55-57°C

Product Information

• Purity: 98%